| 초록 |
Cu based catalysts have been used variously to synthesize valuable platform chemicals like a methanol (MeOH) and formic acid from CO2 therefore recent studies have been targeting increasing effectiveness of catalysts. Industrially, the most favorable catalyst is Cu/ZnO@Al2O3 catalyst however, the role of Zn in this reaction is clearly not known yet. In this study, to find actual effect of Zn in Cu alloy we modeled four surfaces such as terrace [Cu(111)], step [Cu(211)], defected step [Cu(211)kink] and alloy [CuZn(211)]. We found that favorable site separations are occurred with oxygen included intermediates and carbon based intermediates. Moreover, we calculated the most probable energetics pathway in CO2 to MeOH reaction with a DFT study over Cu(111), Cu(211), Cu(211)kink and CuZn(211), respectively. The results shows the role of Zn is not only site separation of adsorbates, but also lowering its energy barrier in a rate determining step. |
