Efficient bi-directional OER/ORR catalysis of metal-free C6H4NO2/g-C3N4: Density functional theory approaches

Theoretical study of p-block metal–nitrogen–carbon single-atom catalysts for the oxygen reduction reaction

“…6c). 52 Since the HOMO of OH*-adsorbed Sn–N 4 mainly consists of antibonding orbitals formed by 1π state of OH* and s/p band of Sn, crystal orbital Hamilton population (COHP) is adopted to study the effect of the bonding and antibonding states between PM and OH* on the adsorption strengths of OH*. 53 As shown in Fig.…”

Designing highly efficient oxygen evolution reaction electrocatalyst of high-entropy oxides FeCoNiZrOx: Theory and experiment

“…The four one-electron OER processes were considered based on the Equations 1 , 2 , 3 , 4 , 5 , 6 , and 7 . 55 , 56 The reactive Gibbs free energy of each step on the main active site of Fe 3+ ion were evaluated by 57 , 58 : Δ G = Δ E + Δ E ZPE – TΔS – e U where E , ZPE and S were the calculated total energy, zero point energy and entropy of each system, respectively. The room temperature of T = 300 K was considered.…”

Symmetric Electronic Structures of Active Sites to Boost Bifunctional Oxygen Electrocatalysis by MN4+4 Sites Directly from Initial Covalent Organic Polymers

“…To gain further insights into the influence of the change of metal center on electrocatalytic activity and electrocatalytic types, density functional theory (DFT) calculations were carried out. [29,53] The proposed ORR and OER mechanisms on COP BTC -M are shown through a schematic diagram (Figure 3e,f; Table S5, Supporting Information). The calculated free energy clearly shows that the oxygen hydrogenation is the rate-determining step for ORR on COP BTC -Co, COP BTC -Fe and COP BTC -Ni, and in the process of OER, with the change of the metal center, the rate-determining step changes from the OOH* formation for COP BTC -Fe to O* formation for COP BTC -Co because of the larger barrier of oxygen hydrogenation energy.…”