Ab initio study of oxygen point defects on tungsten trioxide surface

► First-principle study of the monoclinic WO3 reconstructed (001) surfaces. ► Formation of the oxygen point defects at the surface. ► n-Doping (p-doping) effect of the oxygen vacancy (adatom). ► Influence of the oxygen partial pressure on defect formation enthalpies. ► Interpretation of electrical resistivity measurements based on ab initio results.