Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications
Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of t...
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| Format: | Article |
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MDPI AG
2016-07-01
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| Series: | Computation |
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| Online Access: | http://www.mdpi.com/2079-3197/4/3/26 |
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| author | Fernanda Juarez German Soldano Elizabeth Santos Hazar Guesmi Frederik Tielens Tzonka Mineva |
| author_facet | Fernanda Juarez German Soldano Elizabeth Santos Hazar Guesmi Frederik Tielens Tzonka Mineva |
| author_sort | Fernanda Juarez |
| collection | DOAJ |
| description | Hydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s). |
| first_indexed | 2024-12-20T11:24:43Z |
| format | Article |
| id | doaj.art-25f7e901bddb470580fb7bd1faae09ec |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-12-20T11:24:43Z |
| publishDate | 2016-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-25f7e901bddb470580fb7bd1faae09ec2022-12-21T19:42:24ZengMDPI AGComputation2079-31972016-07-01432610.3390/computation4030026computation4030026Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical ApplicationsFernanda Juarez0German Soldano1Elizabeth Santos2Hazar Guesmi3Frederik Tielens4Tzonka Mineva5Institute of Theoretical Chemistry, Ulm University, Ulm D-89069, GermanyInstitute of Theoretical Chemistry, Ulm University, Ulm D-89069, GermanyInstitute of Theoretical Chemistry, Ulm University, Ulm D-89069, GermanyInstitut Charles Gerhardt Montpellier, CNRS/ENSCM/UM, 8 rue de l’Ecole normale, Montpellier 34296, FranceSorbonne Universités, UPMC Univ Paris 06, UMR7574 Laboratoire de Chimie de la Matière Condensée de Paris, Collège de France, 11 place Marcelin, Paris F-75005, FranceInstitut Charles Gerhardt Montpellier, CNRS/ENSCM/UM, 8 rue de l’Ecole normale, Montpellier 34296, FranceHydrogen interaction with bimetallic Au(Pd) and Au(Rh) systems are studied with the density functional theory (DFT)-based periodic approach. Several bimetallic configurations with varying concentrations of Pd and Rh atoms in the under layer of a gold surface(111) were considered. The reactivity of the doped Au(111) toward hydrogen adsorption and absorption was related to the property modifications induced by the presence of metal dopants. DFT-computed quantities, such as the energy stability, the inter-atomic and inter-slab binding energies between gold and dopants, and the charge density were used to infer the similarities and differences between both Pd and Rh dopants in these model alloys. The hydrogen penetration into the surface is favored in the bimetallic slab configurations. The underlayer dopants affect the reactivity of the surface gold toward hydrogen adsorption in the systems with a dopant underlayer, covered by absorbed hydrogen up to a monolayer. This indicates a possibility to tune the gold surface properties of bimetallic electrodes by modulating the degree of hydrogen coverage of the inner dopant layer(s).http://www.mdpi.com/2079-3197/4/3/26bimetallic alloyhydrogen absorptionhydrogen adsorptiongoldDFTRhPddopants |
| spellingShingle | Fernanda Juarez German Soldano Elizabeth Santos Hazar Guesmi Frederik Tielens Tzonka Mineva Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications Computation bimetallic alloy hydrogen absorption hydrogen adsorption gold DFT Rh Pd dopants |
| title | Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications |
| title_full | Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications |
| title_fullStr | Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications |
| title_full_unstemmed | Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications |
| title_short | Interaction of Hydrogen with Au Modified by Pd and Rh in View of Electrochemical Applications |
| title_sort | interaction of hydrogen with au modified by pd and rh in view of electrochemical applications |
| topic | bimetallic alloy hydrogen absorption hydrogen adsorption gold DFT Rh Pd dopants |
| url | http://www.mdpi.com/2079-3197/4/3/26 |
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