Nghiên cứu cơ chế phản ứng chuyển hóa CO2 bằng H2 trên xúc tác cluster Fe5 bằng phương pháp phiếm hàm mật độ

Abstract

CO₂ hydrogenation over Fe₅ cluster has been investigated by means of GGA-DFT method. As regards DFT, the Perdew–Burke–Ernzerhof (PBE) formalism for exchange and correlation was used. The obtained results showed that, the conversion of CO₂ into HCOOH and HCHO is favourable while the formation pathways of CH₃OH and CH₄ are unfavourable. Keywords. Mechanism, pathway, activation energy, energy varies.