Single s-block and p-block metal sites for photocatalytic degradation of organic pollutants and hydrogen evolution

Abstract

Photocatalytic degradation of organic pollutants combined with hydrogen evolution is an effective way to solve the energy crisis and environmental problems. In this work, single s-block (IA group and IIA group) and p-block (IIIA group, IVA group and VA group) metal sites are doped into monolayer GeSe for simultaneous degradation of organic pollutants and hydrogen evolution. Se-rich growth conditions are favorable for metal atoms to substitute Ge atoms. The hydrogen adsorption free energy (ΔG_H) of the Bi site on the basal planes of GeSe is −0.037 eV, which is better than those of Pt (ΔG_H = −0.08 eV), Se vacancies on the GeSe edge and S vacancies on MoS₂ (ΔG_H = −0.06 eV). Moreover, Bi doping is superior for producing ˙OH radicals. In addition, Bi doping significantly improves the infrared (IR) light absorption ability. This work confirms the critical role of s-block and p-block metal active centers for hydrogen evolution and degradation of organic pollutants in wastewater.