Theoretical Screening of Transition Metal Doped Defective MoS2 as Efficient Electrocatalyst for CO Conversion to CH4

Chemphyschem. 2021 Nov 24. doi: 10.1002/cphc.202100753. Online ahead of print.ABSTRACTCO is a key intermediate during electrochemical CO 2 conversion. The deep reduction of CO to value-added chemical products is a crucial strategy for effective carbon utilization. Single transition metal atom supported by two-dimensional material supplies a novel paragon for various catalytic reactions. Here, we employ first principle theory to study a series of single 3 d -transition metal atoms supported by monolayered MoS2 with S vacancy as efficient electrocatalyst for CO electroreduction to CH 4 . The screening result indicates that Cr doped defective MoS 2 (labeled as Cr/S v -MoS 2 ) is beneficial to electroreduction of CO to CH 4 , with even less negative limiting potential (-0.32 V) than Cu that has been widely studied as the most promising electrocatalyst in experiment. The outstanding activity is derived from the regulation of the d- band-center of doped Cr and Mo atoms exposed on the surface. This discovery provides a theoretical basis for the preparation of future electrocatalysts for CORR.PMID:34821003 | DOI:10.1002/cphc.202100753

Source: Chemphyschem - November 25, 2021 Category: Chemistry Authors: Guokui Zheng Shun Gong Ziqi Tian Hui Wang Qiuju Zhang Source Type: research