DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh]
We report on a theoretical study of the formation of formate (HCOO) from the reaction of CO2 gas and a pre- adsorbed H atom (CO2 (g) + *H → *HCOO) on Ni(111) surface doped by transition-metals [Ni(111)-M; M= Cu, Pd, Pt, Rh] by means of density functional theory (DFT) calculations. This *HCOO formati...
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| Veröffentlicht in: | Journal of physics. Conference series 2016-08, Vol.739 (1), p.12082 |
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| creator | Nugraha Saputro, A G Agusta, M K Rusydi, F Maezono, R Dipojono, H K |
| description | We report on a theoretical study of the formation of formate (HCOO) from the reaction of CO2 gas and a pre- adsorbed H atom (CO2 (g) + *H → *HCOO) on Ni(111) surface doped by transition-metals [Ni(111)-M; M= Cu, Pd, Pt, Rh] by means of density functional theory (DFT) calculations. This *HCOO formation reaction is one of the most important rate- limiting steps in the methanol synthesis process. We find that the presence of transition metal doping on the first-layer of Ni(111) surface could reduce the activation barrier of this reaction [up to ~38.4%, compared to clean Ni(111) surface]. |
| doi_str_mv | 10.1088/1742-6596/739/1/012082 |
| format | Article |
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This *HCOO formation reaction is one of the most important rate- limiting steps in the methanol synthesis process. We find that the presence of transition metal doping on the first-layer of Ni(111) surface could reduce the activation barrier of this reaction [up to ~38.4%, compared to clean Ni(111) surface].</description><identifier>ISSN: 1742-6588</identifier><identifier>EISSN: 1742-6596</identifier><identifier>DOI: 10.1088/1742-6596/739/1/012082</identifier><language>eng</language><publisher>Bristol: IOP Publishing</publisher><subject>Carbon dioxide ; Copper ; Density functional theory ; Nickel ; Palladium ; Physics ; Platinum ; Rhodium ; Transition metals</subject><ispartof>Journal of physics. Conference series, 2016-08, Vol.739 (1), p.12082</ispartof><rights>Published under licence by IOP Publishing Ltd</rights><rights>2016. This work is published under http://creativecommons.org/licenses/by/3.0/ (the “License”). 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We find that the presence of transition metal doping on the first-layer of Ni(111) surface could reduce the activation barrier of this reaction [up to ~38.4%, compared to clean Ni(111) surface].</description><subject>Carbon dioxide</subject><subject>Copper</subject><subject>Density functional theory</subject><subject>Nickel</subject><subject>Palladium</subject><subject>Physics</subject><subject>Platinum</subject><subject>Rhodium</subject><subject>Transition metals</subject><issn>1742-6588</issn><issn>1742-6596</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>O3W</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNqFkN9LwzAQgIsoOKf_ggR8cbDaXNI2KeKDVOcPNh06n0RC2ySsw601aR_235u5OREEw4U7uO_u4PO8Y8BngDkPgIXEj6MkDhhNAggwEMzJjtfZNna3Nef73oG1M4ype6zjLa4GE2SbVi5RpVEzVUhXZp4137msFsjFQ3kKAD1kW6OzQiFZ1UqifIkaky1s-YXNVZO9W_S6Yf3RORpdpG0fjaX7TR89Td8OvT3tIHW0yV3vZXA9SW_94ePNXXo59AuakMaXBWecJQwkYBUWcRbSSHEqI5zngAHiGBc5iWWiWJjlCdVKqzAkuZaS5JJltOudrPfWpvpolW3ErGrNwp0UJGIRcKA0cVS8pgpTWWuUFrUp55lZCsBi5VastImVQuHcChBrt26wtx4sq_pn8_04ff7FiVpqx5I_2H8OfALgI4VU</recordid><startdate>20160801</startdate><enddate>20160801</enddate><creator>Nugraha</creator><creator>Saputro, A G</creator><creator>Agusta, M K</creator><creator>Rusydi, F</creator><creator>Maezono, R</creator><creator>Dipojono, H K</creator><general>IOP Publishing</general><scope>O3W</scope><scope>TSCCA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20160801</creationdate><title>DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh]</title><author>Nugraha ; Saputro, A G ; Agusta, M K ; Rusydi, F ; Maezono, R ; Dipojono, H K</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c392t-dc8787971d10e4c6a435e83d50bb1011660cb26d9e74ab93fefe442bfdd2bd7a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Carbon dioxide</topic><topic>Copper</topic><topic>Density functional theory</topic><topic>Nickel</topic><topic>Palladium</topic><topic>Physics</topic><topic>Platinum</topic><topic>Rhodium</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nugraha</creatorcontrib><creatorcontrib>Saputro, A G</creatorcontrib><creatorcontrib>Agusta, M K</creatorcontrib><creatorcontrib>Rusydi, F</creatorcontrib><creatorcontrib>Maezono, R</creatorcontrib><creatorcontrib>Dipojono, H K</creatorcontrib><collection>Institute of Physics Open Access Journal Titles</collection><collection>IOPscience (Open Access)</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Access via ProQuest (Open Access)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Journal of physics. 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| subjects | Carbon dioxide Copper Density functional theory Nickel Palladium Physics Platinum Rhodium Transition metals |
| title | DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh] |
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