Adsorption and Decarbonylation Reaction of Furfural on the Pd(111) and M/Pd(111)(M=Ni, Cu and Ru) Surfaces

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英文篇名：Adsorption and Decarbonylation Reaction of Furfural on the Pd(111) and M/Pd(111)(M=Ni, Cu and Ru) Surfaces 作者：夏盛杰 ; 方镭 ; 钱梦丹 ; 孟跃 ; 倪哲明 英文作者：XIA Sheng-Jie;FANG Lei;QIAN Meng-Dan;MENG Yue;NI Zhe-Ming;Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology;School of Life Sciences, Huzhou University; 英文关键词：density functional theory;;furfural;;Pd(111);;bimetallic catalyst;;adsorption;;decarbonylation mechanism 中文刊名：JGHX 英文刊名：结构化学(英文版) 机构：Laboratory of Advanced Catalytic Materials, College of Chemical Engineering, Zhejiang University of Technology;School of Life Sciences, Huzhou University; 出版日期：2019-02-15 出版单位：Chinese Journal of Structural Chemistry 年：2019 期：v.38;No.292 基金：supported by the National Natural Science Foundation of China(No.21503188) 语种：英文; 页：JGHX201902006 页数：13 CN：02 ISSN：35-1112/TQ 分类号：52-64

摘要

By performing with density functional theory(DFT) method, the detailed adsorption process and the catalytic decarbonylation mechanisms of furfural over Pd(111) and M/Pd(111)(M = Ni, Cu, Ru) surfaces toward furan were clarified. The results of atomic size factor, formation energy and d-band center showed that Ru/Pd(111) surface was the most stable and active. The adsorption energies of furfural on the different surfaces followed the order Ru/Pd(111) > Cu/Pd(111) > Pd(111) > Ni/Pd(111). After analyzing Mulliken atomic charge population and the deformation density, we can find that on Ru/Pd(111) surface, the number of charge transfer was the most and the interaction was the strongest. Therefore, its adsorption energy was the highest. Furthermore, the furfural decarbonylation pathway is more kinetically feasible on bimetallic surface, and the reaction is the most likely to occur on Ru/Pd(111).
        By performing with density functional theory(DFT) method, the detailed adsorption process and the catalytic decarbonylation mechanisms of furfural over Pd(111) and M/Pd(111)(M = Ni, Cu, Ru) surfaces toward furan were clarified. The results of atomic size factor, formation energy and d-band center showed that Ru/Pd(111) surface was the most stable and active. The adsorption energies of furfural on the different surfaces followed the order Ru/Pd(111) > Cu/Pd(111) > Pd(111) > Ni/Pd(111). After analyzing Mulliken atomic charge population and the deformation density, we can find that on Ru/Pd(111) surface, the number of charge transfer was the most and the interaction was the strongest. Therefore, its adsorption energy was the highest. Furthermore, the furfural decarbonylation pathway is more kinetically feasible on bimetallic surface, and the reaction is the most likely to occur on Ru/Pd(111).

引文

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