Theoretical investigation on [Formula: see text] monolayer for an efficient bifunctional water splitting catalyst.

ABSTRACT: The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a [Formula: see text] monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, t

SUBMITTER: Kishore MRA 

PROVIDER: S-EPMC7722721 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature