Computational study of reverse water gas shift reaction on Cu-38 cluster model and Cu slab model

Qi, DB; Luo, XD; Yao, J; Lu, XJ; Zhang, Z

Luo, XD (corresponding author), Univ Sci & Technol LiaoNing, Anshan, Liaoning, Peoples R China.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2020; 19 (2):

Abstract

Density functional theory (DFT) calculation has been applied to investigate the adsorption behaviors of reactive adsorbate and the reaction pathway of......

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