First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface

Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE pr...
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Autor*in:	Pan, Li [verfasserIn] Weaver, Jason F. [verfasserIn] Asthagiri, Aravind [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2016

Schlagwörter:	Density functional theory Hybrid functional Oxygen adsorption Oxidation catalysis Palladium oxide

Übergeordnetes Werk:	Enthalten in: Topics in catalysis - Bussum : Baltzer, 1994, 60(2016), 6-7 vom: 07. Sept., Seite 401-412
Übergeordnetes Werk:	volume:60 ; year:2016 ; number:6-7 ; day:07 ; month:09 ; pages:401-412

Links:	Volltext

DOI / URN:	10.1007/s11244-016-0705-9

Katalog-ID:	SPR018121276

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245	1	0	\|a First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
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520			\|a Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable.
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650		4	\|a Oxygen adsorption \|7 (dpeaa)DE-He213
650		4	\|a Oxidation catalysis \|7 (dpeaa)DE-He213
650		4	\|a Palladium oxide \|7 (dpeaa)DE-He213
700	1		\|a Weaver, Jason F. \|e verfasserin \|4 aut
700	1		\|a Asthagiri, Aravind \|e verfasserin \|4 aut
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856	4	0	\|u https://dx.doi.org/10.1007/s11244-016-0705-9 \|z lizenzpflichtig \|3 Volltext
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allfields	10.1007/s11244-016-0705-9 doi (DE-627)SPR018121276 (SPR)s11244-016-0705-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.17 bkl Pan, Li verfasserin aut First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable. Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213 Weaver, Jason F. verfasserin aut Asthagiri, Aravind verfasserin aut Enthalten in Topics in catalysis Bussum : Baltzer, 1994 60(2016), 6-7 vom: 07. Sept., Seite 401-412 (DE-627)306712660 (DE-600)1500978-6 1572-9028 nnns volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412 https://dx.doi.org/10.1007/s11244-016-0705-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.17 ASE AR 60 2016 6-7 07 09 401-412
spelling	10.1007/s11244-016-0705-9 doi (DE-627)SPR018121276 (SPR)s11244-016-0705-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.17 bkl Pan, Li verfasserin aut First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable. Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213 Weaver, Jason F. verfasserin aut Asthagiri, Aravind verfasserin aut Enthalten in Topics in catalysis Bussum : Baltzer, 1994 60(2016), 6-7 vom: 07. Sept., Seite 401-412 (DE-627)306712660 (DE-600)1500978-6 1572-9028 nnns volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412 https://dx.doi.org/10.1007/s11244-016-0705-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.17 ASE AR 60 2016 6-7 07 09 401-412
allfields_unstemmed	10.1007/s11244-016-0705-9 doi (DE-627)SPR018121276 (SPR)s11244-016-0705-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.17 bkl Pan, Li verfasserin aut First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable. Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213 Weaver, Jason F. verfasserin aut Asthagiri, Aravind verfasserin aut Enthalten in Topics in catalysis Bussum : Baltzer, 1994 60(2016), 6-7 vom: 07. Sept., Seite 401-412 (DE-627)306712660 (DE-600)1500978-6 1572-9028 nnns volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412 https://dx.doi.org/10.1007/s11244-016-0705-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.17 ASE AR 60 2016 6-7 07 09 401-412
allfieldsGer	10.1007/s11244-016-0705-9 doi (DE-627)SPR018121276 (SPR)s11244-016-0705-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.17 bkl Pan, Li verfasserin aut First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable. Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213 Weaver, Jason F. verfasserin aut Asthagiri, Aravind verfasserin aut Enthalten in Topics in catalysis Bussum : Baltzer, 1994 60(2016), 6-7 vom: 07. Sept., Seite 401-412 (DE-627)306712660 (DE-600)1500978-6 1572-9028 nnns volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412 https://dx.doi.org/10.1007/s11244-016-0705-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.17 ASE AR 60 2016 6-7 07 09 401-412
allfieldsSound	10.1007/s11244-016-0705-9 doi (DE-627)SPR018121276 (SPR)s11244-016-0705-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.17 bkl Pan, Li verfasserin aut First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface 2016 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable. Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213 Weaver, Jason F. verfasserin aut Asthagiri, Aravind verfasserin aut Enthalten in Topics in catalysis Bussum : Baltzer, 1994 60(2016), 6-7 vom: 07. Sept., Seite 401-412 (DE-627)306712660 (DE-600)1500978-6 1572-9028 nnns volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412 https://dx.doi.org/10.1007/s11244-016-0705-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.17 ASE AR 60 2016 6-7 07 09 401-412
language	English
source	Enthalten in Topics in catalysis 60(2016), 6-7 vom: 07. Sept., Seite 401-412 volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412
sourceStr	Enthalten in Topics in catalysis 60(2016), 6-7 vom: 07. Sept., Seite 401-412 volume:60 year:2016 number:6-7 day:07 month:09 pages:401-412
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Density functional theory Hybrid functional Oxygen adsorption Oxidation catalysis Palladium oxide
dewey-raw	540
isfreeaccess_bool	false
container_title	Topics in catalysis
authorswithroles_txt_mv	Pan, Li @@aut@@ Weaver, Jason F. @@aut@@ Asthagiri, Aravind @@aut@@
publishDateDaySort_date	2016-09-07T00:00:00Z
hierarchy_top_id	306712660
dewey-sort	3540
id	SPR018121276
language_de	englisch
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author	Pan, Li
spellingShingle	Pan, Li ddc 540 bkl 35.17 misc Density functional theory misc Hybrid functional misc Oxygen adsorption misc Oxidation catalysis misc Palladium oxide First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
authorStr	Pan, Li
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topic_title	540 ASE 35.17 bkl First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface Density functional theory (dpeaa)DE-He213 Hybrid functional (dpeaa)DE-He213 Oxygen adsorption (dpeaa)DE-He213 Oxidation catalysis (dpeaa)DE-He213 Palladium oxide (dpeaa)DE-He213
topic	ddc 540 bkl 35.17 misc Density functional theory misc Hybrid functional misc Oxygen adsorption misc Oxidation catalysis misc Palladium oxide
topic_unstemmed	ddc 540 bkl 35.17 misc Density functional theory misc Hybrid functional misc Oxygen adsorption misc Oxidation catalysis misc Palladium oxide
topic_browse	ddc 540 bkl 35.17 misc Density functional theory misc Hybrid functional misc Oxygen adsorption misc Oxidation catalysis misc Palladium oxide
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title	First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
ctrlnum	(DE-627)SPR018121276 (SPR)s11244-016-0705-9-e
title_full	First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
author_sort	Pan, Li
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title_sort	first principles study of molecular $ o_{2} $ adsorption on the pdo(101) surface
title_auth	First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
abstract	Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable.
abstractGer	Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable.
abstract_unstemmed	Abstract Interactions of $ O_{2} $ with the PdO(101) surface were studied using spin-dependent density-functional theory (DFT) with both the PBE and the non-local hybrid HSE exchange–correlation functional. The adsorption energies are strongly overestimated (by 40–60 kJ/mol) with PBE, whereas HSE predicts adsorption energies that are within ~5 kJ/mol of values derived from temperature programmed desorption (TPD) experiments. A detailed partial density of states analysis indicates that the band gap between the PdO d-band center and the LUMO of $ O_{2} $ plays an important role in determining the adsorption strength. This gap is larger for the HSE functional and leads to a decrease in the back donation of the metal d-states to the $ O_{2} $ LUMO orbital resulting in weaker adsorption. Based on the DFT–HSE calculations, three adsorption minima are found to be stable. The most favored configuration, with an adsorption energy of −67 kJ/mol, consists of an $ O_{2} $ molecule lying flat and interacting with two coordinatively unsaturated Pd ($ Pd_{cus} $) surface atoms. The other two configurations have weaker adsorption energies of about −25 kJ/mol and bind to a single $ Pd_{cus} $ atom with the $ O_{2} $ molecule oriented away from the surface. The HSE results can be correlated with the observed TPD spectra, which shows only one type of $ O_{2} $ configuration at low coverages with a subsequently lower temperature (more weakly bound) peak evolving at higher coverages associated with the singly coordinated $ O_{2} $ adsorption configurations that start to populate when two adjacent $ Pd_{cus} $ sites start to become unavailable.
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container_issue	6-7
title_short	First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface
url	https://dx.doi.org/10.1007/s11244-016-0705-9
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author2	Weaver, Jason F. Asthagiri, Aravind
author2Str	Weaver, Jason F. Asthagiri, Aravind
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doi_str	10.1007/s11244-016-0705-9
up_date	2024-07-03T17:31:12.826Z
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First Principles Study of Molecular $ O_{2} $ Adsorption on the PdO(101) Surface

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