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Title: Bimetallenes for selective electrocatalytic conversion of CO 2 : a first-principles study
Two-dimensional (2D) materials are full of surprises and fascinating potential. Motivated by a recent discovery that sub-nanometer PdMo bimetallenes can realize exceptional performance in the oxygen reduction reaction [ Nature 2019, 574 , 81–85], we explore the potential of 2D bimetallenes for catalyzing the CO 2 electroreduction reaction (CO 2 RR). Following extensive first-principles calculations on more than a hundred bimetallenes, we identify 17 Cu- and Ag-based bimetallenes, which are highly active and selective toward the formation of formic acid and simultaneously suppress the competing hydrogen evolution reaction. Equally important, we find that CO 2 RR products via intermediates of COOH and CO are disfavored on these bimetallenes. Although surface strains are developed on the bimetallenes, their contribution to the catalytic activities is moderate as compared to that of the alloying effect. This work opens the door to future applications of bimetallenes as active and selective catalysts for the CO 2 RR.  more » « less
Award ID(s):
1828019
PAR ID:
10226276
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Journal of Materials Chemistry A
Volume:
8
Issue:
25
ISSN:
2050-7488
Page Range / eLocation ID:
12457 to 12462
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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