Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study

• Published in: Physical chemistry chemical physics : PCCP 2021-12, Vol.23 (48), p.2734-27347
• Main Authors: Yin, Pan, Jie, Yao, Zhao, Xiao-Jie, Feng, Yu-Liang, Sun, Tao, Rao, De-Ming, Pu, Min, Yan, Hong
• Format: Article
• Language: English
• Subjects: Acetylene; Catalytic activity; Density functional theory; Design defects; Ethylene; Hydrogenation; Point defects; Selectivity
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d1cp03599a

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface. The adsorptions of C 2 species and H atoms and the mechanism of acetylene hydrogenation via the ethylene pathway are systematically analyzed. The results indicate that the existence of defects will make C 2 species and H atoms more inclined to adsorb near the defects. Introducing an appropriate amount of point defect concentration can enhance the catalytic activity and ethylene selectivity of Ni. In this work, DC = 0.0625 Ni(111) surface has the highest catalytic activity and selectivity of ethylene. This work provides useful theoretical information on the effect of defects on acetylene hydrogenation and is helpful for the design of Ni and related metal catalysts with defects. Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.