Investigation of Polyol Adsorption on Ru, Pd, and Re Using vdW Density Functionals
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- 作者：Remedios Cortese ; Roberto Schimmenti ; Nerina Armata ; Francesco Ferrante ; Antonio Prestianni ; Dario Duca ; Dmitry Yu. Murzin
- 刊名：Journal of Physical Chemistry C
- 出版年：2015
- 出版时间：July 30, 2015
- 年：2015
- 卷：119
- 期：30
- 页码：17182-17192
- 全文大小：435K
- ISSN：1932-7455
文摘
Biomass-based feedstocks are often oxygenated compounds characterized by large amounts of hydroxyls. As an example, polyols and sugar alcohols are largely employed as reactants for different chemical catalytic transformations such as oxidation, dehydration, and hydrodeoxigenation, which usually occur in aqueous medium. With the goal of gaining new insights into processes that could be industrially relevant, the adsorption of the OH groups on metal surfaces and in the presence of water has to be correctly reproduced and described, within a chosen theoretical framework. Toward this goal, several tests were performed on the catalytically relevant metal Ru, Pd, and Re, benchmarking their bulk and surfaces properties in the frame of the DFT paradigm and employing numerical atomic orbitals, joined with different exchange-correlation vdW鈥揇F functionals. In particular, methanol, ethylene glycol, glycerol, and erythritol adsorption processes on Ru (0001), Pd (111), and Re (0001) surfaces were investigated, as well as their coadsorption with water.