ZnO monolayer-supported single atom catalysts for efficient electrocatalytic hydrogen evolution reaction
Rongzhi Wang, Jin‐Cheng Zheng
Abstract
Hydrogen is identified as one of the most promising sustainable and clean energy sources. The development of a hydrogen evolution reaction (HER) catalyst with high activity is essential to meet future needs. Considering the novel advantages of two-dimensional materials and the high catalytic activity of atomic transition metals, in this study, using density functional theory calculations, the HER on a single transition metal (10 different TM atoms) adsorbed and doped ZnO monolayer (ZnO-m) has been investigated. The Volmer-Tafel reaction mechanisms and strain engineering of the three best HER catalysts are also discussed. The results show that Pt@ZnO-m, Co-doped ZnO-m and Ir-doped ZnO-m with high stability all have a smaller absolute H adsorption free energy than Pt, and the optimal value of Pt@ZnO-m is -0.017 eV. The calculation of the reaction energy barriers shows that the Volmer-Tafel step is favorable. Co@ZnO-m and Ir@ZnO-m have high HER activity, the widest pH range, and acid-alkali resistance. Pt@ZnO-m and Co-doped ZnO-m maintain excellent HER performances in the strain range of -4% to 4%.