Catalytic activity and underlying atomic rearrangement in monolayer CoOOH towards HER and OER

Co3Mo3N—An efficient multifunctional electrocatalyst

“…33 The electrocatalytic activity of cobalt hydroxide toward HER and OER was investigated theoretically, showing that the hybridization of 2p states of O atom and 3d states of Co atoms plays crucial roles in charge transfer and also increases the metallic property of the Co hydroxide layer. 34 Moreover, density functional theory (DFT) calculations were applied to explore the active sites of Co 3 Mo 3 N toward hydrogen adsorption on top of the (111) surfaces. 35,36 The results show that molecular hydrogen would be adsorbed mostly on the MoN 3 framework, binding through the Mo atoms, and dissociative hydrogen adsorptions would occur on exposed cobalt atoms of Co 8 clusters or occur on Mo 3 clusters that are close to N vacancies.…”

Prediction of a novel 2D porous boron nitride material with excellent electronic, optical and catalytic properties

“…The values of zero-point energy difference and entropy correction terms are taken from the literature. 83,84 Catalysts with DG close to zero are considered suitable for HER activity due to the feasibility of the hydrogen adsorption and desorption processes. We have found that the adsorption energies of hydrogen are À0.03 eV and À0.28 eV when it is kept on the top of the center of the hexagon (H) and octagon (O) sites of the BN-HGY structure, respectively.…”

Preparation of a Bimetallic NiFe‐MOF on Nickel Foam as a Highly Efficient Electrocatalyst for Oxygen Evolution Reaction

“…[3] However, during water electrolysis, the anodic oxygen evolution reaction (OER) involves a complex electron transfer process, which has slow kinetics and it is the rate-limiting step. [4] Therefore, an effective catalyst is required to improve OER reaction rate. Although the traditional catalysts containing Ir and Ru are considered to be the best OER catalysts, their expensive cost, poor stability and scarcity hinder their large-scale application in catalysis.…”

“…In recent years, electrochemical water splitting is one of the most attractive ways to produce efficient and clean hydrogen energy [3] . However, during water electrolysis, the anodic oxygen evolution reaction (OER) involves a complex electron transfer process, which has slow kinetics and it is the rate‐limiting step [4] . Therefore, an effective catalyst is required to improve OER reaction rate.…”