DFT insights into oxygen vacancy formation and CH4 activation over CeO2 surfaces modified by transition metals (Fe, Co and Ni)

• DOI: 10.1039/c7cp08376a
• Publication Date: 2018-03-21T12:33:57Z
• Authors: Dong Tian; Kongzhai Li; Yonggang Wei; Xing Zhu; Chunhua Zeng; Xianming Cheng; Yane Zheng; Hua Wang
• Keywords: 01 natural sciences; 0104 chemical sciences

The effects of transition metal (Fe, Co and Ni) modification (adsorption, insertion substitution) CeO₂ surfaces on oxygen vacancy formation CH₄ activation are studied the basis first principles calculations.