| Reference : First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessi... |
| Scientific journals : Article | |||
| Physical, chemical, mathematical & earth Sciences : Chemistry Physical, chemical, mathematical & earth Sciences : Physics | |||
| Physics and Materials Science; Computational Sciences | |||
| http://hdl.handle.net/10993/34380 | |||
| First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis | |
| English | |
| Cheenicode Kabeer, Fairoja [] | |
| Chen, Wei [] | |
| Madix, Robert J. [] | |
| Friend, Cynthia M. [] | |
Tkatchenko, Alexandre  [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >] | |
| Nov-2017 | |
| Journal of Physical Chemistry C | |
| American Chemical Society | |
| 121 | |
| 27905–27914 | |
| Yes (verified by ORBilu) | |
| International | |
| 1932-7447 | |
| 1932-7455 | |
| Washington | |
| DC | |
| [en] Microscopic understanding of molecular adsorption
on catalytic surfaces is crucial for controlling the activity and selectivity of chemical reactions. However, for complex molecules, the adsorption process is very systemspecific and there is a clear need to elaborate systematic understanding of important factors that determine catalytic functionality. Here, we investigate the binding of eight molecules, including seven alkoxides and one carboxylate, on the Au(111) and Au(110) surfaces. Our density-functional theory calculations including long-range van der Waals interactions demonstrate the significant role of these “weak” noncovalent forces on the adsorption structures, energetics, and relative adsorbate stabilities. Interestingly, the binding energy trends are insensitive to the surface structure. Instead, the adsorption stability depends strongly on the structural and chemical characteristics of the molecules: linear vs branching configurations, number of unsaturated C−C bonds, bidentate adsorption, and the presence of electronegative atoms. Our calculations help establish the influence of individual and collective chemical factors that determine the catalytic selectivity of alkoxides. | |
| http://hdl.handle.net/10993/34380 |
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