Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study
Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion o...
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| Veröffentlicht in: | Applied surface science 2010-10, Vol.256 (24), p.7643-7652 |
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| creator | AHMED, Farouq KHORSHED ALAM, Md MUIRA, Ryuji SUZUKI, Ai TSUBOI, Hideyuki HATAKEYAMA, Nozomu ENDOU, Akira TAKABA, Hiromitsu KUBO, Momoji MIYAMOTO, Akira |
| description | Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction. |
| doi_str_mv | 10.1016/j.apsusc.2010.06.021 |
| format | Article |
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The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.</description><identifier>ISSN: 0169-4332</identifier><identifier>EISSN: 1873-5584</identifier><identifier>DOI: 10.1016/j.apsusc.2010.06.021</identifier><language>eng</language><publisher>Amsterdam: Elsevier</publisher><subject>Adsorption ; Catalysts ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Diffusion ; Dispersions ; Dynamic tests ; Electron states ; Exact sciences and technology ; Methods of electronic structure calculations ; Molecular dynamics ; Molecular dynamics calculations (Car-Parrinello) and other numerical simulations ; Physics ; Platinum ; Quantum chemistry ; Solid surfaces and solid-solid interfaces ; Surface and interface chemistry ; Surface chemistry ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><ispartof>Applied surface science, 2010-10, Vol.256 (24), p.7643-7652</ispartof><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c310t-53138e4daedc199fac3191449a014eafa1a1e55d6cc62b1136b38ca78d451a333</citedby><cites>FETCH-LOGICAL-c310t-53138e4daedc199fac3191449a014eafa1a1e55d6cc62b1136b38ca78d451a333</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=23086592$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>AHMED, Farouq</creatorcontrib><creatorcontrib>KHORSHED ALAM, Md</creatorcontrib><creatorcontrib>MUIRA, Ryuji</creatorcontrib><creatorcontrib>SUZUKI, Ai</creatorcontrib><creatorcontrib>TSUBOI, Hideyuki</creatorcontrib><creatorcontrib>HATAKEYAMA, Nozomu</creatorcontrib><creatorcontrib>ENDOU, Akira</creatorcontrib><creatorcontrib>TAKABA, Hiromitsu</creatorcontrib><creatorcontrib>KUBO, Momoji</creatorcontrib><creatorcontrib>MIYAMOTO, Akira</creatorcontrib><title>Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study</title><title>Applied surface science</title><description>Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO2 catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.</description><subject>Adsorption</subject><subject>Catalysts</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Diffusion</subject><subject>Dispersions</subject><subject>Dynamic tests</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>Methods of electronic structure calculations</subject><subject>Molecular dynamics</subject><subject>Molecular dynamics calculations (Car-Parrinello) and other numerical simulations</subject><subject>Physics</subject><subject>Platinum</subject><subject>Quantum chemistry</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Surface and interface chemistry</subject><subject>Surface chemistry</subject><subject>Surfaces and interfaces; 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KHORSHED ALAM, Md ; MUIRA, Ryuji ; SUZUKI, Ai ; TSUBOI, Hideyuki ; HATAKEYAMA, Nozomu ; ENDOU, Akira ; TAKABA, Hiromitsu ; KUBO, Momoji ; MIYAMOTO, Akira</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c310t-53138e4daedc199fac3191449a014eafa1a1e55d6cc62b1136b38ca78d451a333</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Adsorption</topic><topic>Catalysts</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Diffusion</topic><topic>Dispersions</topic><topic>Dynamic tests</topic><topic>Electron states</topic><topic>Exact sciences and technology</topic><topic>Methods of electronic structure calculations</topic><topic>Molecular dynamics</topic><topic>Molecular dynamics calculations (Car-Parrinello) and other numerical simulations</topic><topic>Physics</topic><topic>Platinum</topic><topic>Quantum chemistry</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Surface and interface chemistry</topic><topic>Surface chemistry</topic><topic>Surfaces and interfaces; 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The direct observation of dissociative adsorption of hydrogen on Pt/CeO2 catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO2 catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO2 support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.</abstract><cop>Amsterdam</cop><pub>Elsevier</pub><doi>10.1016/j.apsusc.2010.06.021</doi><tpages>10</tpages></addata></record> |
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| subjects | Adsorption Catalysts Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Diffusion Dispersions Dynamic tests Electron states Exact sciences and technology Methods of electronic structure calculations Molecular dynamics Molecular dynamics calculations (Car-Parrinello) and other numerical simulations Physics Platinum Quantum chemistry Solid surfaces and solid-solid interfaces Surface and interface chemistry Surface chemistry Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) |
| title | Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study |
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