Dual mechanisms in hydrogen reduction of copper oxide: surface reaction and subsurface oxygen atom transfer.

The study of the reduction of copper oxide (CuO) by hydrogen (H) is helpful in elucidating the reduction mechanism of oxygen carriers. In this study, the reduction mechanism of CuO by H and the process of oxygen atom transfer were investigated through the density functional theory (DFT) method and thermodynamic calculation. DFT calculation results showed that during the reaction between H and the surface of CuO, Cu underwent a Cu → Cu → Cu transformation, the Cu-O bond (-IpCOHP = 2.