Ni-Based Janus Pentagonal Monolayers as Promising Water-Splitting Photocatalysts

• DOI: 10.1021/acs.jpcc.2c05815
• Publication Date: 2022-11-22T15:25:27Z
• Authors: Youxi Wang; Xinbo Ma; Hao Yuan; Zhenyu Li
• Keywords: Photocatalytic water splitting

Photocatalysts which can efficiently promote water splitting to generate hydrogen without using sacrificial reagents and cocatalysts are highly desirable. In this study, on the basis of first-principles calculations, we predict that a series Ni-based Janus monolayers with pentagonal structure promising photocatalysts, where evolution reaction solely be driven by photon-excited electrons. The stability investigated is affirmed through energetic analysis, phonon band ab initio molecular dynamics simulations. From perspective photocatalytic process, their high absorption coefficients (∼105 cm–1) guarantee strong light absorption, intrinsic electric fields generated beneficial charge transfer, catalytic activity speeds up reaction. Moreover, strain engineering turns out effective for tuning alignment improving performance. This study provides new type photocatalyst solar-to-hydrogen efficiency.