“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 11726 |
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The effect of gas adsorption on the electronic properties of MgO and Ca-doped MgO is investigated using ab initio molecular dynamics method. The equilibrium position, adsorption energy, charge transfer, and electronic band structure of MgO and Ca-doped MgO (001) surface in the presence of H2, O2, and CO were calculated. It was found that CO and O2 affect the electronic properties of MgO and Ca-doped MgO, extensively. The MgO and Ca-doped MgO can exhibit semiconductor behavior with a band gap which is smaller than that of the MgO after CO and O2 adsorption. The obtained results indicate that Ca doping increase the activity and the conductivity of MgO (001) surface.
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