期刊论文、会议论文

Yu, Ying

英文

Applied Surface Science

0169-4332

2020

499

143964

3rd International Workshop on Graphene and C3N4-Based Photocatalysts (IWGCP)

MAR 23-26, 2019

Wuhan Univ Technol, Wuhan, PEOPLES R CHINA

Wuhan Univ Technol

RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS

ELSEVIER

10.1016/j.apsusc.2019.143964

In summary, we have simulated the microscopic dynamic process of the CO2 reduction process in the framework of density functional theory. The results reveal that Mo exposed edges of MoS2 are inclined to adsorb CO2 atoms for preferentially catalytic reduce CO2 to CO. CO2 molecule is activated by two neighboring Mo atoms and the CO bonds reconstruct in the adsorbing process. The first proton/electron (H++e−) reaction taking place at MoS2 edges undergoes a different pathway from that on transition

本校为通讯机构

Since the reduction of CO2 to fuels by consuming over-generated electricity, which can establish artificial carbon cycle and energy storage at the same time, extensive studies have been devoted to developing suitable catalysts for CO2 conversion in materials science. Recently, MoS2, a typical member of transition metal dichalcogenides, has been widely investigated for its high activity and low energy cost to catalyze CO2 reduction. In this work, we simulate the microscopic dynamic process of the CO2 reduction process in the framework of density...