The bending machine: CO2activation and hydrogenation on δ-MoC(001) and β-Mo2C(001) surfaces

The adsorption and activation of a CO₂molecule on cubic δ-MoC(001) and orthorhombic β-Mo₂C(001) surfaces have been investigated by means of periodic density functional theory based calculations using the Perdew–Burke–Ernzerhof exchange–correlation functional and explicitly accounting for (or neglecting) the dispersive force term description as proposed by Grimme.