Promising transition metal decorated borophene catalyst for water splitting.

ABSTRACT: Borophene has been recently reported to be a promising catalyst for water splitting. However, as a newly synthesized two-dimensional material, there are several issues that remain to be explored. In the present study, we investigate the catalytic performance of three kinds of pristine and decorated borophenes using first-principles calculations. Our calculations show that Ni-doped α borophene can be a highly active catalyst for water splitting. Doping or decorating with different transition metals such as Co or Ni at different sites shows a strong effect on the catalytic performance of α, β₁₂ and χ₃ borophenes. Ni-doped α borophene shows low Gibbs free energy of hydrogen adsorption (ΔG _H ∼ 0.055 eV) for the hydrogen evolution reaction (HER) and promi

SUBMITTER: Wang R 

PROVIDER: S-EPMC10038188 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature