CAJ | 학술논문

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．
위사선경고효적CO2분해환원적최화재료,채용밀도범함이론중적B3LYP방법결합6-31G( d)기조,연구료Cr、Ti참잡석묵희대CO2분자적흡부여최화분해적궤리．연구결과표명：CO2분자재Cr원소화Ti원소참잡석묵희표면적흡부위방열과정,흡부능분별위28．3 kcal/mol화7．7 kcal/mol,량충원소참잡석묵희최화CO2분자중C-O단렬적활화능분별위15．5 kcal/mol화7．8 kcal/mol,반응과정준순삽입-소제원리,계산결과위CO2환원적최화제설계제공이론지도．
In order to screen the highly efficient catalyst for the reduction of CO2 molecule, the B3LYP method in combination with the 6-31G(d) basis set was used to calculate the adsorption of CO2 molecule on surfaces of the Cr-doped graphene and Ti-doped graphene. Meanwhile, the CO2 dissociation mechanism catalyzed by the Cr-doped 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 kcal/mol for the CO2 adsorption on the Cr-doped graphene and Ti-doped gra-phene surface, respectively. The dissociation of CO2 catalyzed by the Cr/Ti-doped graphene follows the inser-tion-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 be a guideline for the design of catalyst for the CO2 reduction.