期刊
SURFACE SCIENCE
卷 739, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.susc.2023.122395
关键词
First-principles calculation; MonolayerWSi(2)N(4); Hydrogen evolution reaction; Surface vacancy; Zeeman-type spin splitting
The recent synthesis of two-dimensional layered WSi2N4 has attracted attention due to its potential applications. This study investigates the catalytic performance of WSi2N4 monolayers with nitrogen vacancies in the hydrogen evolution reaction using first-principles calculations. The results show that the defective WSi2N4 monolayers exhibit remarkably high catalytic activity comparable to platinum catalysts. Electronic structure calculations also reveal the emergence of spin-polarized states due to the introduction of nitrogen vacancies.
The recent synthesis of two-dimensional layered WSi2N4 has attracted considerable attention owing to its potential applications in diverse fields. In this study, we use first-principles density functional theory calculations to investigate the catalytic performance of WSi2N4 monolayers with nitrogen (N) vacancies in the hydrogen evolution reaction. The calculated Gibbs free energies of the WSi2N4 monolayers are -0.09 eV and -0.10 eV at the vacancy concentrations of 5.6 % and 12.5 %, respectively, which are close to the zero optimal value. The results indicate that the defective WSi2N4 monolayers can exhibit remarkably high catalytic activity comparable to that of platinum catalysts in the hydrogen evolution reaction. In addition, our electronic structure calculations demonstrate the emergence of spin-polarized states near the Fermi level upon introducing N vacancies, which can be attributed to isotropic Zeeman-type spin-splitting.
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