期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 156, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2021.110145
关键词
Pyrochlore Y2Ru2O7; O vacancy; First principle calculation
资金
- National Natural Science Foundation of China [11364009]
- Natural Science Foundation of Guangxi Province [2018GXNSFBA050013, 2019GXNSFGA245006]
- Collaborative Innovation Center for Exploration of Nonferrous Metal Deposits and Efficient Utilization of Resources, Guilin University of Technology
The electronic structure and properties of pyrochlore Y2Ru2O7 and Y1-xMxRu2O7-delta were investigated, revealing that M-Y-V-O complexes can reduce the band gap, leading to high electrical conductivity and electrocatalytic activity.
The electronic structural and electronic properties of pyrochlore Y2Ru2O7 (YRO) and Y1-xMxRu2O7-delta (M = Mg, Ca, Sr, Ba, Zn, Cd and Hg) were investigated using first-principle calculation based on GGA + U and HSE06 hybrid functional. The schematic energy level diagram of YRO was drawn, and its band gap was found to locate in pi* antibonding orbital, dominated by Ru-4d electrons. RuO6 octahedrons in YRO undergo a compressing trigonal distortion, with a local symmetry group of D-3d, which is quite different from RuO2 and perovskite ruthenium oxide. When Y is substituted by divalent cation M (M-Y), O vacancies can achieve low formation energy and introduce the MY-VO and 2M(Y)-V-O complex. Further calculation showed that M-Y-V-O complex in YRO can induce an impurity energy level into forbidden band, and narrow the band gap. As a result, high electrical conductivity of Y1-xMxRu2O7-delta is expected, and M-Y-V-O complex may be the origin of electrocatalytic activity in Y1-xMxRu2O7.
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