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A theoretical study was carried out of CO2 and H2O co-adsorption on CumCon(2 ≤ m + n ≤ 7) clusters using density functional method. The results show that, generally, CO2 molecules are adsorbed at top and bridge sites, but CO2 of Cu2CO4-CO2-H2O, Cu2Co5-CO2-H2O, and Co7-CO2-H2O clusters are at hollow sites. And H2O are all adsorbed at top sites via O atoms. Co5-CO2-H2O, CuCo2-CO2-H2O, Cu2Co-CO2-H2O,...
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