Synergistic effect of copper and vanadium species on Hg0 removal of Cu-SCR catalyst: A DFT and experimental study

•Cu and V atoms transfer electrons through the bridge O in Cu-O-V structure.•The O− bonded with Cu provides the optimal Hg0 adsorption and oxidation sites.•Cu doping slightly improves the adsorption and activation of Hg0 at V-O sites.•The energy barrier of Hg0 oxidation decreases dramatically regardless of the presence or absence of oxygen vacancies.