Atomic strain and catalytic properties of formate oxidation and dehydrogenation in AgPd nanoalloys

T Jin and LF Guo and Q Tang and JP Wang and BW Pan and Z Li and CY Wang and S Shan and FY Chen, NANOSCALE, 15, 11131-11140 (2023).

DOI: 10.1039/d3nr01221b

Formate is a promising hydrogen carrier for safe storage and transport and a fuel for direct formate fuel cells. However, the sluggish kinetics of catalysts for formate dehydrogenation (FDH) and oxidation reactions (FORs) significantly limit the potential applications of formate. Strain effects can effectively modulate catalytic properties by altering the electronic structure. Nevertheless, the lack of theoretical principles to quantify atomic strain and its effects on FDH and FOR catalytic activity has made experimental efforts laborious. In this work, we establish a database of atomic strain distributions for AgPd nanoalloys, reveals that the presence of compressive strain at the edges and corners and compressive strain exerted on the surface of Ag@Pd nanoalloys, particularly the one with an icosahedral shape, boost the FDH and FOR catalytic activity by shifting down the d-band center, thus weakening the adsorption of key intermediate H-ad. This study provides a theoretical perspective on the development and use of formate as a hydrogen carrier and fuel.

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