The application of DFT in catalysis and adsorption reaction system. (October 2018)

• Record Type: Journal Article
• Authors: Weijing, Ding; Weihong, Zhou; Xiaodong, Zhang; Baofeng, Zhao; Lei, Chen; Laizhi, Sun; Shuangxia, Yang; Haibin, Guan; Guanyi, Chen; Liang, Zhu; Ge, Song
• Is Part Of: Energy procedia. Volume 152(2018)
• Page Start: 997
• Page End: 1002
• Publication Date: 2018-10
• Subjects: DFT -- simulation -- catalysis -- CO2 adsorption -- biomass thermal conversion; Power resources -- Congresses; Power resources -- Periodicals; Power resources; Conference proceedings; Periodicals; 333.7905
• DOI: 10.1016/j.egypro.2018.09.106
• Languages: English
• ISSNs: 1876-6102

Abstract

Abstract: Density function theory (DFT) can be used to investigate the mechanisms of complex catalysis and adsorption reactions. On this basis, the application of DFT in catalysis/adsorption reaction system is summarized in this paper. Then it puts forward ideas for research, explores the DFT simulation of CO2 adsorption and tar removal in biomass thermal conversion and eventually lays a foundation for experimental and theoretical exploration.