Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide

Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, ap...
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Gespeichert in:

Autor*in:	Oliveira, Ricardo R. [verfasserIn] Rocha, Angela S. [verfasserIn] Rocha, Alexandre B. [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2022

Schlagwörter:	Acrylic acid Mo2C IR Desorption

Übergeordnetes Werk:	Enthalten in: Chemical physics - Amsterdam [u.a.] : Elsevier Science, 1973, 566
Übergeordnetes Werk:	volume:566

DOI / URN:	10.1016/j.chemphys.2022.111798

Katalog-ID:	ELV008996598

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520			\|a Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures.
650		4	\|a Acrylic acid
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allfields	10.1016/j.chemphys.2022.111798 doi (DE-627)ELV008996598 (ELSEVIER)S0301-0104(22)00351-2 DE-627 ger DE-627 rda eng 540 530 DE-600 35.10 bkl Oliveira, Ricardo R. verfasserin (orcid)0000-0001-9472-3899 aut Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures. Acrylic acid Mo2C IR Desorption Rocha, Angela S. verfasserin (orcid)0000-0002-3575-4844 aut Rocha, Alexandre B. verfasserin (orcid)0000-0003-3862-1761 aut Enthalten in Chemical physics Amsterdam [u.a.] : Elsevier Science, 1973 566 Online-Ressource (DE-627)306717867 (DE-600)1501546-4 (DE-576)09408551X nnns volume:566 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.10 Physikalische Chemie: Allgemeines AR 566
spelling	10.1016/j.chemphys.2022.111798 doi (DE-627)ELV008996598 (ELSEVIER)S0301-0104(22)00351-2 DE-627 ger DE-627 rda eng 540 530 DE-600 35.10 bkl Oliveira, Ricardo R. verfasserin (orcid)0000-0001-9472-3899 aut Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures. Acrylic acid Mo2C IR Desorption Rocha, Angela S. verfasserin (orcid)0000-0002-3575-4844 aut Rocha, Alexandre B. verfasserin (orcid)0000-0003-3862-1761 aut Enthalten in Chemical physics Amsterdam [u.a.] : Elsevier Science, 1973 566 Online-Ressource (DE-627)306717867 (DE-600)1501546-4 (DE-576)09408551X nnns volume:566 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.10 Physikalische Chemie: Allgemeines AR 566
allfields_unstemmed	10.1016/j.chemphys.2022.111798 doi (DE-627)ELV008996598 (ELSEVIER)S0301-0104(22)00351-2 DE-627 ger DE-627 rda eng 540 530 DE-600 35.10 bkl Oliveira, Ricardo R. verfasserin (orcid)0000-0001-9472-3899 aut Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures. Acrylic acid Mo2C IR Desorption Rocha, Angela S. verfasserin (orcid)0000-0002-3575-4844 aut Rocha, Alexandre B. verfasserin (orcid)0000-0003-3862-1761 aut Enthalten in Chemical physics Amsterdam [u.a.] : Elsevier Science, 1973 566 Online-Ressource (DE-627)306717867 (DE-600)1501546-4 (DE-576)09408551X nnns volume:566 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.10 Physikalische Chemie: Allgemeines AR 566
allfieldsGer	10.1016/j.chemphys.2022.111798 doi (DE-627)ELV008996598 (ELSEVIER)S0301-0104(22)00351-2 DE-627 ger DE-627 rda eng 540 530 DE-600 35.10 bkl Oliveira, Ricardo R. verfasserin (orcid)0000-0001-9472-3899 aut Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures. Acrylic acid Mo2C IR Desorption Rocha, Angela S. verfasserin (orcid)0000-0002-3575-4844 aut Rocha, Alexandre B. verfasserin (orcid)0000-0003-3862-1761 aut Enthalten in Chemical physics Amsterdam [u.a.] : Elsevier Science, 1973 566 Online-Ressource (DE-627)306717867 (DE-600)1501546-4 (DE-576)09408551X nnns volume:566 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.10 Physikalische Chemie: Allgemeines AR 566
allfieldsSound	10.1016/j.chemphys.2022.111798 doi (DE-627)ELV008996598 (ELSEVIER)S0301-0104(22)00351-2 DE-627 ger DE-627 rda eng 540 530 DE-600 35.10 bkl Oliveira, Ricardo R. verfasserin (orcid)0000-0001-9472-3899 aut Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide 2022 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures. Acrylic acid Mo2C IR Desorption Rocha, Angela S. verfasserin (orcid)0000-0002-3575-4844 aut Rocha, Alexandre B. verfasserin (orcid)0000-0003-3862-1761 aut Enthalten in Chemical physics Amsterdam [u.a.] : Elsevier Science, 1973 566 Online-Ressource (DE-627)306717867 (DE-600)1501546-4 (DE-576)09408551X nnns volume:566 GBV_USEFLAG_U SYSFLAG_U GBV_ELV SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_150 GBV_ILN_151 GBV_ILN_224 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4313 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4393 35.10 Physikalische Chemie: Allgemeines AR 566
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author	Oliveira, Ricardo R.
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topic_title	540 530 DE-600 35.10 bkl Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide Acrylic acid Mo2C IR Desorption
topic	ddc 540 bkl 35.10 misc Acrylic acid misc Mo2C misc IR misc Desorption
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title	Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide
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title_full	Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide
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title_sort	adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide
title_auth	Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide
abstract	Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures.
abstractGer	Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures.
abstract_unstemmed	Molybdenum carbide (Mo 2 C) can be employed as catalyst and the nature of the active sites and reactants are often investigated by adsorption of probe molecules, applying infrared spectroscopy (IR). However, IR analysis is a complex task and theoretical simulations can help. In order to study the adsorption and IR analysis of acrylic acid over Mo 2 C, we have performed DFT calculations and compared to the experimental results. Radical and dimer formation on the carbide surface were also considered. It was shown that the energetic selection is not enough to rationalize the experimental IR spectrum. The most favorable specie is the adsorbed acrylic acid in the parallel mode. In the limit of dimer formation, the hydrogen bonds great stabilize the parallel adsorption. On the other hand, simulated IR spectra are compatible to parallel dimer as well as parallel and orthogonal monomers. Finally, we identified three possible desorption pathways indicating different desorption temperatures.
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title_short	Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide
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author2	Rocha, Angela S. Rocha, Alexandre B.
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doi_str	10.1016/j.chemphys.2022.111798
up_date	2024-07-06T21:37:32.907Z
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Adsorption and infrared spectra simulations of acrylic acid over (001) surface of molybdenum carbide

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