$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study

Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. *H + *OH + *O is...
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Autor*in:	Lian, Xin [verfasserIn] Zeng, Wenhong [verfasserIn] Tang, Xinlin [verfasserIn] Liao, Haiyue [verfasserIn] Guo, Wenlong [verfasserIn] Zhang, Yunhuai [verfasserIn] Gao, Guangyong [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2024

Schlagwörter:	DFT Nanocage H O decomposition

Anmerkung:	© Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Übergeordnetes Werk:	Enthalten in: Reaction kinetics, mechanisms and catalysis - Springer International Publishing, 2010, 137(2024), 4 vom: 19. Apr., Seite 1939-1949
Übergeordnetes Werk:	volume:137 ; year:2024 ; number:4 ; day:19 ; month:04 ; pages:1939-1949

Links:	Volltext

DOI / URN:	10.1007/s11144-024-02632-y

Katalog-ID:	SPR056537395

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520			\|a Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV.
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912			\|a GBV_ILN_105
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912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
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912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
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912			\|a GBV_ILN_2015
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912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
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912			\|a GBV_ILN_2031
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912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
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author_variant	x l xl w z wz x t xt h l hl w g wg y z yz g g gg
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allfields	10.1007/s11144-024-02632-y doi (DE-627)SPR056537395 (SPR)s11144-024-02632-y-e DE-627 ger DE-627 rakwb eng 540 VZ Lian, Xin verfasserin aut $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213 Zeng, Wenhong verfasserin aut Tang, Xinlin verfasserin aut Liao, Haiyue verfasserin aut Guo, Wenlong verfasserin aut Zhang, Yunhuai verfasserin aut Gao, Guangyong verfasserin aut Enthalten in Reaction kinetics, mechanisms and catalysis Springer International Publishing, 2010 137(2024), 4 vom: 19. Apr., Seite 1939-1949 Online-Ressource (DE-627)618334238 (DE-600)2537214-2 (DE-576)318816563 1878-5204 nnns volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949 https://dx.doi.org/10.1007/s11144-024-02632-y X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 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_65 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_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_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_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 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_2118 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_4126 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_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2024 4 19 04 1939-1949
spelling	10.1007/s11144-024-02632-y doi (DE-627)SPR056537395 (SPR)s11144-024-02632-y-e DE-627 ger DE-627 rakwb eng 540 VZ Lian, Xin verfasserin aut $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213 Zeng, Wenhong verfasserin aut Tang, Xinlin verfasserin aut Liao, Haiyue verfasserin aut Guo, Wenlong verfasserin aut Zhang, Yunhuai verfasserin aut Gao, Guangyong verfasserin aut Enthalten in Reaction kinetics, mechanisms and catalysis Springer International Publishing, 2010 137(2024), 4 vom: 19. Apr., Seite 1939-1949 Online-Ressource (DE-627)618334238 (DE-600)2537214-2 (DE-576)318816563 1878-5204 nnns volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949 https://dx.doi.org/10.1007/s11144-024-02632-y X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 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_65 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_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_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_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 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_2118 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_4126 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_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2024 4 19 04 1939-1949
allfields_unstemmed	10.1007/s11144-024-02632-y doi (DE-627)SPR056537395 (SPR)s11144-024-02632-y-e DE-627 ger DE-627 rakwb eng 540 VZ Lian, Xin verfasserin aut $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213 Zeng, Wenhong verfasserin aut Tang, Xinlin verfasserin aut Liao, Haiyue verfasserin aut Guo, Wenlong verfasserin aut Zhang, Yunhuai verfasserin aut Gao, Guangyong verfasserin aut Enthalten in Reaction kinetics, mechanisms and catalysis Springer International Publishing, 2010 137(2024), 4 vom: 19. Apr., Seite 1939-1949 Online-Ressource (DE-627)618334238 (DE-600)2537214-2 (DE-576)318816563 1878-5204 nnns volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949 https://dx.doi.org/10.1007/s11144-024-02632-y X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 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_65 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_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_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_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 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_2118 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_4126 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_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2024 4 19 04 1939-1949
allfieldsGer	10.1007/s11144-024-02632-y doi (DE-627)SPR056537395 (SPR)s11144-024-02632-y-e DE-627 ger DE-627 rakwb eng 540 VZ Lian, Xin verfasserin aut $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213 Zeng, Wenhong verfasserin aut Tang, Xinlin verfasserin aut Liao, Haiyue verfasserin aut Guo, Wenlong verfasserin aut Zhang, Yunhuai verfasserin aut Gao, Guangyong verfasserin aut Enthalten in Reaction kinetics, mechanisms and catalysis Springer International Publishing, 2010 137(2024), 4 vom: 19. Apr., Seite 1939-1949 Online-Ressource (DE-627)618334238 (DE-600)2537214-2 (DE-576)318816563 1878-5204 nnns volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949 https://dx.doi.org/10.1007/s11144-024-02632-y X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 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_65 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_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_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_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 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_2118 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_4126 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_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2024 4 19 04 1939-1949
allfieldsSound	10.1007/s11144-024-02632-y doi (DE-627)SPR056537395 (SPR)s11144-024-02632-y-e DE-627 ger DE-627 rakwb eng 540 VZ Lian, Xin verfasserin aut $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213 Zeng, Wenhong verfasserin aut Tang, Xinlin verfasserin aut Liao, Haiyue verfasserin aut Guo, Wenlong verfasserin aut Zhang, Yunhuai verfasserin aut Gao, Guangyong verfasserin aut Enthalten in Reaction kinetics, mechanisms and catalysis Springer International Publishing, 2010 137(2024), 4 vom: 19. Apr., Seite 1939-1949 Online-Ressource (DE-627)618334238 (DE-600)2537214-2 (DE-576)318816563 1878-5204 nnns volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949 https://dx.doi.org/10.1007/s11144-024-02632-y X:SPRINGER Resolving-System lizenzpflichtig Volltext SYSFLAG_0 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_65 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_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_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_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 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_2118 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_4126 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_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 137 2024 4 19 04 1939-1949
language	English
source	Enthalten in Reaction kinetics, mechanisms and catalysis 137(2024), 4 vom: 19. Apr., Seite 1939-1949 volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949
sourceStr	Enthalten in Reaction kinetics, mechanisms and catalysis 137(2024), 4 vom: 19. Apr., Seite 1939-1949 volume:137 year:2024 number:4 day:19 month:04 pages:1939-1949
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	DFT Nanocage H O decomposition
dewey-raw	540
isfreeaccess_bool	false
container_title	Reaction kinetics, mechanisms and catalysis
authorswithroles_txt_mv	Lian, Xin @@aut@@ Zeng, Wenhong @@aut@@ Tang, Xinlin @@aut@@ Liao, Haiyue @@aut@@ Guo, Wenlong @@aut@@ Zhang, Yunhuai @@aut@@ Gao, Guangyong @@aut@@
publishDateDaySort_date	2024-04-19T00:00:00Z
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author	Lian, Xin
spellingShingle	Lian, Xin ddc 540 misc DFT misc Nanocage misc H misc O misc decomposition $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
authorStr	Lian, Xin
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topic_title	540 VZ $ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study DFT (dpeaa)DE-He213 Nanocage (dpeaa)DE-He213 H (dpeaa)DE-He213 O (dpeaa)DE-He213 decomposition (dpeaa)DE-He213
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title	$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
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title_full	$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
author_sort	Lian, Xin
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author_browse	Lian, Xin Zeng, Wenhong Tang, Xinlin Liao, Haiyue Guo, Wenlong Zhang, Yunhuai Gao, Guangyong
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doi_str_mv	10.1007/s11144-024-02632-y
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title_sort	$ h_{2} $$ o_{2} $ decomposition on $ x_{12} $$ y_{12} $ (x = b, al, ga and y = n, p) nanocage catalysts: a density functional theory study
title_auth	$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
abstract	Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstractGer	Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstract_unstemmed	Abstract The decomposition mechanism of $ H_{2} $$ O_{2} $ on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocages is studied by density functional theory (DFT) calculations. Generally, the decomposition of $ H_{2} $$ O_{2} $ proceeds through a direct dehydrogenation pathway. H + OH + O is identified as the most thermodynamically stable intermediate. The unfavorable nature of peroxide bond scission directly pathway is attributed to the high energy barrier of H separation from OH + O + *H, which favors the $ H_{2} $O production. $ H_{2} $$ O_{2} $ is likely to dissociate on the $ Al_{12} $$ N_{12} $ via the direct dehydrogenation pathway, as the energy barrier of the rate-determining step is only 0.73 eV. © Akadémiai Kiadó, Budapest, Hungary 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
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title_short	$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study
url	https://dx.doi.org/10.1007/s11144-024-02632-y
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author2	Zeng, Wenhong Tang, Xinlin Liao, Haiyue Guo, Wenlong Zhang, Yunhuai Gao, Guangyong
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doi_str	10.1007/s11144-024-02632-y
up_date	2024-07-11T04:49:02.818Z
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$ H_{2} $$ O_{2} $ decomposition on $ X_{12} $$ Y_{12} $ (X = B, Al, Ga and Y = N, P) nanocage catalysts: a density functional theory study

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