Electrocatalytic hydrogen evolution performance of modified Ti_(3)C_(2)O_(2)doped with non-metal elements:A DFT study

Developing highly conductive,stable,and active hydrogen evolution reaction(HER)catalysts is a critical step towards establishing the hydrogen economy.However,there are few catalysts,except for noble metals,that can meet all the requirements.Recently,two-dimensional(2D)transition metal carbon/nitride(MXene)materials have shown excellent performance in catalysis,and have attracted wide attention from researchers.In this study,the effectiveness of non-metal element(B,C,N,P,and S)-doped Ti_(3)C_(2)O_(2)MXene in the electrocatalytic hydrogen evolution reaction was investigated using density functional theory(DFT)calculations.Non-metal atoms as elec-tron donors can provide additional electrons to the O functional group on the catalyst surface,thereby reducing charge transfer from H to O and the interaction between H and O.The Gibbs free energy(ΔG H)of non-metal element-doped Ti_(3)C_(2)O_(2)is closer to 0 than that of pristine Ti_(3)C_(2)O_(2),demonstrating better hydrogen evolution performance.Furthermore,in the hydrogen evolution path,the desorption process is more inclined to the Hey-rovsky mechanism,and doping greatly reduces the energy barrier of the reaction,thereby improving the catalytic efficiency.The present results prove that doping with non-metallic elements is an effective means of improving the catalytic activity of Ti_(3)C_(2)O_(2)for hydrogen evolution.