A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts
Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The c...
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| Autor*in: |
Lian, Xin [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015 |
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| Anmerkung: |
© Springer-Verlag Berlin Heidelberg 2015 |
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| Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 134(2015), 2 vom: 03. Feb. |
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| Übergeordnetes Werk: |
volume:134 ; year:2015 ; number:2 ; day:03 ; month:02 |
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| DOI / URN: |
10.1007/s00214-015-1624-8 |
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| Katalog-ID: |
SPR002072254 |
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| 100 | 1 | |a Lian, Xin |e verfasserin |4 aut | |
| 245 | 1 | 2 | |a A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts |
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| 520 | |a Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. | ||
| 650 | 4 | |a Water–gas shift reaction |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Bimetallic clusters |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Catalysis |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Guo, Wenlong |4 aut | |
| 700 | 1 | |a Shu, Jiancheng |4 aut | |
| 700 | 1 | |a Zhang, Xingran |4 aut | |
| 700 | 1 | |a Liu, Zuohua |4 aut | |
| 700 | 1 | |a Zhang, Yunhuai |4 aut | |
| 700 | 1 | |a Liu, Renlong |4 aut | |
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10.1007/s00214-015-1624-8 doi (DE-627)SPR002072254 (SPR)s00214-015-1624-8-e DE-627 ger DE-627 rakwb eng Lian, Xin verfasserin aut A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2015 Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Guo, Wenlong aut Shu, Jiancheng aut Zhang, Xingran aut Liu, Zuohua aut Zhang, Yunhuai aut Liu, Renlong aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2015), 2 vom: 03. Feb. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2015 number:2 day:03 month:02 https://dx.doi.org/10.1007/s00214-015-1624-8 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_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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 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_2056 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 AR 134 2015 2 03 02 |
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10.1007/s00214-015-1624-8 doi (DE-627)SPR002072254 (SPR)s00214-015-1624-8-e DE-627 ger DE-627 rakwb eng Lian, Xin verfasserin aut A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2015 Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Guo, Wenlong aut Shu, Jiancheng aut Zhang, Xingran aut Liu, Zuohua aut Zhang, Yunhuai aut Liu, Renlong aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2015), 2 vom: 03. Feb. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2015 number:2 day:03 month:02 https://dx.doi.org/10.1007/s00214-015-1624-8 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_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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 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_2056 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 AR 134 2015 2 03 02 |
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10.1007/s00214-015-1624-8 doi (DE-627)SPR002072254 (SPR)s00214-015-1624-8-e DE-627 ger DE-627 rakwb eng Lian, Xin verfasserin aut A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2015 Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Guo, Wenlong aut Shu, Jiancheng aut Zhang, Xingran aut Liu, Zuohua aut Zhang, Yunhuai aut Liu, Renlong aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2015), 2 vom: 03. Feb. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2015 number:2 day:03 month:02 https://dx.doi.org/10.1007/s00214-015-1624-8 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_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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 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_2056 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 AR 134 2015 2 03 02 |
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10.1007/s00214-015-1624-8 doi (DE-627)SPR002072254 (SPR)s00214-015-1624-8-e DE-627 ger DE-627 rakwb eng Lian, Xin verfasserin aut A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2015 Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Guo, Wenlong aut Shu, Jiancheng aut Zhang, Xingran aut Liu, Zuohua aut Zhang, Yunhuai aut Liu, Renlong aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2015), 2 vom: 03. Feb. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2015 number:2 day:03 month:02 https://dx.doi.org/10.1007/s00214-015-1624-8 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_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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 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_2056 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 AR 134 2015 2 03 02 |
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10.1007/s00214-015-1624-8 doi (DE-627)SPR002072254 (SPR)s00214-015-1624-8-e DE-627 ger DE-627 rakwb eng Lian, Xin verfasserin aut A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2015 Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Guo, Wenlong aut Shu, Jiancheng aut Zhang, Xingran aut Liu, Zuohua aut Zhang, Yunhuai aut Liu, Renlong aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 134(2015), 2 vom: 03. Feb. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:134 year:2015 number:2 day:03 month:02 https://dx.doi.org/10.1007/s00214-015-1624-8 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_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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 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_2056 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 AR 134 2015 2 03 02 |
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Lian, Xin @@aut@@ Guo, Wenlong @@aut@@ Shu, Jiancheng @@aut@@ Zhang, Xingran @@aut@@ Liu, Zuohua @@aut@@ Zhang, Yunhuai @@aut@@ Liu, Renlong @@aut@@ |
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Lian, Xin |
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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts Water–gas shift reaction (dpeaa)DE-He213 Bimetallic clusters (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 |
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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts |
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Lian, Xin Guo, Wenlong Shu, Jiancheng Zhang, Xingran Liu, Zuohua Zhang, Yunhuai Liu, Renlong |
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density functional theory study of the water–gas shift reaction promoted by pt-based catalysts |
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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts |
| abstract |
Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. © Springer-Verlag Berlin Heidelberg 2015 |
| abstractGer |
Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. © Springer-Verlag Berlin Heidelberg 2015 |
| abstract_unstemmed |
Abstract The water–gas shift reaction (WGSR) promoted by several Pt-based catalysts $ Pt_{3} $M (M = Pt, Cu, Mo, Ni, Rh) has been investigated with density functional theory calculations in the present work. The reaction mechanism is explored along an associative carboxylate-formate mechanism. The catalytic cycle processes, in all cases, involve three sequential elementary steps: the rupture of the O–H bond in $ H_{2} $O, the formation of OCOH, and the formate dissociation and $ CO_{2} $ desorption. According to thermodynamics results, the energy barriers in path I on all clusters are lower than those of in path II and path III, indicating that WGSR prefers to occur when $ H_{2} $O and $ CO_{2} $ adsorb on the same Pt atom. $ Pt_{3} $Cu and $ Pt_{3} $Rh bimetallic clusters exhibit superior catalytic activity for WGS reaction among all those investigated clusters. The present theoretical study enriches our understanding of the WGSR promoted by Pt-based catalysts. © Springer-Verlag Berlin Heidelberg 2015 |
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A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts |
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Guo, Wenlong Shu, Jiancheng Zhang, Xingran Liu, Zuohua Zhang, Yunhuai Liu, Renlong |
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Guo, Wenlong Shu, Jiancheng Zhang, Xingran Liu, Zuohua Zhang, Yunhuai Liu, Renlong |
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10.1007/s00214-015-1624-8 |
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|
| score |
7.399806 |