Improved photocatalytic HER activity of α-Sb monolayer with doping and strain engineering

A potential alternative catalyst of Pt for hydrogen evolution reaction is a great research interest in the area of renewable energy. Here, the hydrogen evolution reaction activity of alpha-Sb monolayer with transition-metal doping and uniaxial strain was investigated with density functional theory. The binding strength between H and TM atom could be increased by introducing optimal dopants which reduces hydrogen adsorption free energy. The change of hydrogen adsorption free energy is linear dependent on the bond order. Especially, hydrogen adsorption free energy of Cr@Sb was adjusted to almost 0 eV. In addition, tunable hydrogen adsorption free energy with uniaxial strain also observed in doped Sb monolayer. Our study provides more possibilities for new materials design of hydrogen evolution reaction.