Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII

Abstract

This review deals with the high-throughput field in surface catalysis and adsorption. Special focus is placed on advanced methods for knowledge discovery such as density functional theory (DFT) simulations. An inventory of successful cases on several elements in Group I-B and VIII is reported, including the relevant data and knowledge management, which are very important in chemical industry, fuel cell, and environment protection, for both scientific and economical reasons.

Keywords

density functional theory / ethylene epoxidation / benzene dehydrogenation / acetylene / methanol / carbon monoxide

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