基于第一性原理的Pd/Al2O3单原子催化剂 还原CO2研究.

In order to study the catalytic mechanism of the noble metal Pd single-atom catalyst for the formation of formic acid in CO2 syngas, the vintage adsorption location of Pd on two-dimensional crystalline/amorphous Al2O3 was studied based on density functional theory. The stability and high efficiency of the catalyst were verified by calculating the density of states, band structure and adsorption energy, and combined with the analysis of surface energy and migration energy barrier in the process of CO2 reduction and conversion reaction, the catalytic mechanism is qualitatively explained. The consequence shows that two dimensional α-Al2O3 loaded Pd single-atom has good chemical stability and higher electron migration ability. The transition state energy barrier is controllable with range, which can realize the green catalysis of catalyst. The synergistic effect between the amorphous structure and the single-atom is more significant due to the higher local electron concentration on the surface. This is for understanding the catalytic mechanism at the atomic level, and promotes the research and development of new functional supported catalysts with industrial catalytic potential. [ABSTRACT FROM AUTHOR]