Single Ni atom-anchored BN-yne for enhanced water splitting

Developing economical and highly active electrocatalysts for water splitting is generally critical for improvement of next-generation green energy technologies. Several single atomic non-noble metal catalysts provide satisfactory water splitting catalytic proficiency due to their natural electronic structures. Herein, by employing density functional theory (DFT) computation, a Ni-doping strategy is done to straight tune catalyst activity and electronic structure for hydrogen and oxygen evolution reactions (HER and OER). Electronic attributes, persistence and HER in addition to OER catalytic operations of Ni@BN-yne catalyst are investigated by carefully manipulating nickel-doping in graphyne-like BN-yne (BN-yne) nanosheets. It has been found that HER and OER efficiency depends on nickel-induced charge redistribution on the Ni@BN-yne catalyst area. Nickel-induced charge density weakens chemicad adsorption of oxygenated species and considerably reductions OER overpotential as well as grows active sites number on Ni@BN-yne and boosts its activity of catalyst in HER and makes Ni@BN-yne a hopeful bifunctional electrocatalyst to employ in water splitting process. Present research provides a practical approach for researchers to fine-tune electronic structures of catalysts and meliorate catalytic activity.