Single Pd Atom and Pd Dimer Embedded Graphene Catalyzed Formic Acid DehydrogenationA First-Principle

• 作 者: Qiquan Luo Wenhua Zhang Cen-Feng Fu Jinlong Yang
• 机 构: DepartmentofChemicalPhysics,UniversityofScienceandTechnologyofChinaCASKeyLaboratoryofMaterialsforEne
• 出 处: 2016年理论与高性能计算化学国际会议(International Conference on Theoretical
• 发表日期: 2016年1期
• 关键词: single Pd atom and Pd dimer embedded graphene DFT Formic acid decomposition Form

　　A single Pd atom embedded in mono-and divacancy on graphene(Pd1m-G vs.Pd1d-G),as well as a Pd dimer respective embedded in divacancy,trivacancy and quadvacancy on graphene(Pd2d-G vs.Pd2t-G vs.Pd2q-G)were employed to catalyze formic acid decomposition by using density functional theory calculations.It is found that formic acid prefers the formate route dehydrogenation reaction instead of dehydration reaction on these models.