Molecular adsorption properties of CH4 with noble metals doped onto oxygen vacancy defect of anatase TiO2 (101) surface: First-principles calculations

•In the noble metal doping system, Ir and Os atom doping anatase TiO2 (1 0 1) surface are more stable.•Both oxygen vacancy modification system and Os doping system can enhance the stability of CH4 adsorption.•The oxygen vacancy surface of Os atom doped anatase TiO2 (1 0 1) has stronger adsorption with CH4.