First-principles characterization of formate and carboxyl adsorption on stoichiometric CeO2（111） an

• 作 者: Donghai Mei
• 机 构: InstituteforIntegratedCatalysis
• 出 处: 能源化学：英文版
• 发表日期: 2013年3期
• 关键词: 分子吸附 CEO2 化学计量 氧化铈 第一性原理 甲酸 羧基 表面 cerium oxide adsorption formate carboxyl d
• 基金项目: This work was supported by the Laboratory Directed Research and Development （LDRD） Projectof the Pacific Northwest National Laboratory （PNNL）. The computations were performed using the Molecular Scien

<正>Molecular adsorption of formate and carboxyl on stoichiometric CeO2（111） and CeO2（110） surfaces was studied using periodic density functional theory（DFT+U） calculations.Two distinguishable adsorption modes（strong and weak） of formate are identifi