| 초록 |
Cu based catalysts have benn used variously to synthesize valuable potential hydrogen source like a methanol and formic acid from CO2 therefore recent studies have been targeting raising effectiveness of catalysts. In this study, to find actual effect of Zn in Cu alloy, we modeled four surfaces such as terrace, step, defected step and alloy. We found that favorable site separations are occurred in Zn with oxygen included intermediates and carbon based intermediates. Moreover, we found the most probable energetics pathways in CO2 to MeOH reaction with a DFT study over all of facets and it was observed that an activation barrier in HCOO route was the lowest in Zn. |
