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| 題名: | Elucidating d z 2 orbital selective catalytic activity in brownmillerite Ca2Mn2O5 |
| 作者: | 鄭芳怡;Lu, Yue;Lu, Feng;Yang, Zhi;Wu, Jie;Yu, Hongyun;Xie, Xinjian;Xu, Jianping;Cheng, Fangyi;Chen, Jun;Xiong, Ka;Liu, Hui;Wang, Wei-Hua;Zhao, Jianzhou;Wang, Weichao |
| 貢獻者: | 地球科學學院大氣科學學系 |
| 關鍵詞: | Brownmillerite;Calcium aluminum ferrite;Catalysis;Catalytic activity;Chemical evolution;Crystals;Density functional theory;Magnetic permeability;Mean field theory;Occupations;Transition metal oxides;Transition metals |
| 日期: | 2016-09-01 |
| 上傳時間: | 2026-04-21 14:15:36 (UTC+8) |
| 出版者: | American Institute of Physics;Melville: AIP Publishing |
| 摘要: | 摘要： 3d-orbital filling in transition metal oxide is crucial to govern the catalytic activity in oxygen evolution reduction, nevertheless, it is not fundamentally accessible why specific orbital occupation produces a highest catalytic performance. Here, we utilize brownmillerite Ca2Mn2O5 to clarify the orbital selective catalytic behavior due to the crystal field splitting and on-site coulomb interactions. Within density functional theory plus dynamical mean field theory, Ca2Mn2O5 shows a paramagnetic Mott insulating behavior at room temperature, consistent with optical adsorption spectra and magnetic susceptibility. As the center of the dz2 orbital locates in the lower Hubbard sub-band, the unit occupation on dz2 orbital provides a moderate bonding with external O* species to cause a high catalytic activity of Ca2Mn2O5 with a square pyramid crystal field. Such concept of unit occupation of dz2 near Fermi level could be extended to other crystal fields for future design of oxide catalysts.
出版者： Melville: AIP Publishing
出版日期： 2016-09-01
出處： AIP Advances, 2016-09, Vol.6 (9), p.095210-095210-7
資源來源： DOAJ Directory of Open Access Journals
版權： 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
識別號： ISSN: 2158-3226
識別號： EISSN: 2158-3226
識別號： DOI: 10.1063/1.4963079 |
| 顯示於類別: | [大氣科學學系] 期刊論文
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