Nghiên cứu lý thuyết phản ứng methane hóa CO2 trên xúc tác Ni5/AC bằng phương pháp phiếm hàm mật độ. Phần I: Giai đoạn hấp phụ và hoạt hóa

Abstract

The adsorption and activation processes of CO2 and H2 on Ni5 catalyst supported on activated carbon (Ni5/AC) were investigated by using density functional theory at GGA-PBE/DZP level of theory and climbing image – nudged elastic band (CI-NEB) method. The adsorption energy, charges on atoms, bond orders and geometry parameters were calculated and analyzed. The most favourable adsorption configurations were determined. The results show that H2 and CO2 are chemically adsorbed on Ni5/AC. The adsorption process does not involved a transition state. CO2 is strongly activated on Ni5/AC system.