摘要
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 artier to screen the highly efficient catalyst for the reduction of CO2 molecule, the B3LYP method in comhination with the 6 -31G（d） basis set was used to calculate the adsorption of C02 molecule on surfaces of the Cr - doped graphene and Ti - doped graphene. Meanwhile, the CO2 dissociation mechanism catalyzed by the Crdoped graphene and Ti -doped graphene was also considered with the same calculation method. Results show that the process is exothermal for the CO2 adsorption on the doped - graphene surface. The adsorption ener- gies are 28.3 kcal/mol and 7.7 koal/mol for the CO2 adsorption on the Cr - doped graphene and Ti - doped gTa- phene surface, respectively. The dissociation of CO2 catalyzed by the Cr/Ti - doped graphene follows the insertion - elimination mechanism. The calculated activation energies of the C - O bond dissociation are 15.5 kcal/ mol and 7, 8 kcal/mol for the Cr and Ti - doped graphene, respectively. Our calculation results would he a guideline for the design of catalyst for the CO2 reduction.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2015年第5期763-768,共6页
Journal of Atomic and Molecular Physics
