期刊论文

Liu, Ji(liujipower@126.com)

英文

Applied Surface Science

0169-4332

2023

613

156106

10.1016/j.apsusc.2022.156106

CRediT authorship contribution statement Hao-Ze Chen: Conceptualization, Investigation, Writing – original draft. Ji Liu: Conceptualization, acquisition, Writing – review & editing. Teng-Ge Mi: Investigation, Methodology, Writing – review & editing. Yang-Wen Wu: Investigation, Methodology, Writing – review & editing. Bin Hu: Conceptualization, acquisition, Writing – review & editing. Xin-Yue Zhou: Investigation, Writing – review & editing. Bing Zhang: Supervision, Writing – review & editing. Qiang Lu:

本校为其他机构

Cu-based catalysts are efficient for the upgrading of biomass-derived furfural (FF) to produce furfuryl alcohol (FOL), and a low amount of Ni doping is promising to improve the catalytic performance. Herein, Cu (111), Cu7Ni (111), and Cu3Ni (111) catalyst models were constructed. Density functional theory (DFT) calculations were applied to explore the effects of Ni on the FF hydrogenation mechanism by analyzing the FF adsorption configurations, adsorption energies, electronic structures of the adsorbed FF and the catalyst surfaces, as well as r...