Computational screening of bifunctional single atom electrocatalyst based on boron nitride nanoribbon for water splitting

Abstract

Abstract Designing bifunctional single atom catalyst is a promising strategy for developing highly efficient and low-cost electrocatalyst for overall water splitting. In this work, we systematically investigate the catalytic activity of single transition metal (TM) atom suppported on defective boron nitride nanoribbon (TMN4-BNNR, TM = Cr, Mn, Fe, Co, Mo, Ru and Rh) for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) by using density functional theory. Our computation demonstrated all TM atoms can bind strongly with uncoordinated four N atoms on N-doped defective BNNR. Furthermore, FeN4-BNNR and RhN4-BNNR are screened as the most efficient catalysts for both HER and OER, with the low HER/OER overpotential being 0.07/0.52 V and 0.18/0.27 V. The activity of TMN4-BNNR is constrained by the binding strength toward intermediates and depends on the electron-donating ability and d band center of catalyst. This work proposes a cost-effective and high-performance single atom catalyst for water electrochemical splitting.