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Updated: Jun 9, 2025

Simple Methods for the Preparation of Non-noble Metal Bulk-electrodes for Electrocatalytic Applications
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Theoretical design of active Ga2O3 monolayer-based catalysts for electrocatalytic HER
Rongzhi Wang1, Jin-Cheng Zheng1,2
1Department of Physics, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China. jczheng@xmu.edu.cn.
Abstract:
Electrocatalytic hydrogen evolution reaction (HER) offers a sustainable and clean route for hydrogen production. Developing a high-efficiency HER catalyst is extremely essential toward meeting future energy needs. Herein, the Sn-doped Ga2O3 monolayer, O-defected Ga2O3 monolayer, and Ru-adsorbed Ga2O3 monolayer with high electrocatalytic performances toward HER are reported (their H adsorption free energies are 0.169, 0.126 and 0.065 eV, respectively). The Sn-doped Ga2O3 monolayer follows the Volmer-Heyrovsky mechanism, and the O-defected Ga2O3 monolayer and Ru-adsorbed Ga2O3 monolayer are suitable for Volmer-Tafel mechanisms. The strain from -4% to 4% in the X- or Y-direction could linearly modulate the HER activities of the Sn-doped Ga2O3 monolayer and O-defected Ga2O3 monolayer. The Sn-doped Ga2O3 monolayer, O-defected Ga2O3 monolayer, and Ru-adsorbed Ga2O3 monolayer only manifest high HER catalytic activities in the strong acidic media. These phenomena can provide a rational approach to enhance the HER activity for Ga2O3 monolayer-based materials.
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