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为筛选更高效的CO2分解还原的催化材料,采用密度泛函理论中的B3LYP方法结合6-31G(d)基组,研究了Cr、Ti掺杂石墨烯对CO2分子的吸附与催化分解的机理.研究结果表明:CO2分子在Cr元素和Ti元素掺杂石墨烯表面的吸附为放热过程,吸附能分别为28.3 kcal/mol和7.7 kcal/mol,两种元素掺杂石墨烯催化CO2分子中C-O断裂的活化能分别为15.5 kcal/mol和7.8 kcal/mol,反应过程遵循插入-消除原理,计算结果为CO2还原的催化剂设计提供理论指导.
In order to screen more efficient catalytic materials for CO2 reduction and reduction, B3LYP method and 6-31G (d) basis set in density functional theory were used to study the mechanism of adsorption and catalytic decomposition of Cr and Ti-doped graphene on CO2 molecules The results show that the adsorption of CO2 on the surface of graphene doped with Cr and Ti is an exothermic process with adsorption energies of 28.3 kcal / mol and 7.7 kcal / mol, respectively. The activation energy of CO fracture is 15.5 kcal / mol and 7.8 kcal / mol, respectively. The reaction process follows the principle of insertion-elimination and the calculation results provide theoretical guidance for the design of catalyst for CO2 reduction.