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DFT+U Analysis on Stability of Low-Index Facets in Hexagonal LaCoO3 Perovskite:Effect of Co3+ Spin States
Dan Wu1,2, Gong-dong Chen1,2, Chao-yi Ge1,2, Zhen-peng Hu2,3, Xue-hao He4, Xin-gang Li1,2
1.Tianjin Key Laboratory of Applied Catalysis Science & Technology(Tianjin), Tianjin 300072, China;2.Collaborative Innovation Center for Chemical Science & Engineering(Tianjin), Tianjin 300072, China;3.School of Physics, Nankai University, Tianjin 300071, China;4.Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China
Abstract:
By the first-principles calculations,most studies indicated that the (11102)-CoO2 termination of LaCoO3 cannot be stabilized,which disagrees with the experimental observation.Besides the crystal structure,we found that the spin states of Co3+ ions could affect surface stability,which previously were not well considered.By examining the different states of Co3+ ions in hexagonal-phase LaCoO3,including low spin,intermediate spin,and high spin states,the surface grand potentials of these facets are calculated and compared.The results show that the spin states of Co3+ ions have an important influence on stability of the LaCoO3 facets.Different from the previous results,the stability diagrams demonstrate that the (11102)-CoO2 termination can stably exist under O-rich condition,which can get an agreement with the experimental ones.Furthermore,the surface oxygen vacancy formation energies (EOv) of stable facets are computed in different spin states.The EOv of these possible exposed terminations strongly depend on the spin state of Co3+ ions:in particular,the EOv of the HS states is lower than that of other spin states.This indicates that one can tune the properties of LaCoO3 by directly tuning the spin states of Co3+ ions.
Key words:  DFT+U  Spin state  Surface  Perovskite
FundProject:This work was supported by the National Natural Science Foundation of China (No.U1232118,No.21203099),the National Basic Research Program (No.2014CB932403),the Program of Introducing Talents of Disciplines to China Universities (No.B06006),Research Program for Advanced and Applied Technology of Tianjin (No.13JCYBJC36800),Doctoral Fund of Ministry of Education of China (No.20120031120033),Fok Ying Tung Education Foundation (No.151008),and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).We appreciate the supports from the National Super-Computing Center at Tianjin and Guangzhou.
Co3+离子自旋态对六方相LaCoO3的低指数晶面稳定性影响的密度泛函理论研究
吴丹1,2, 陈功东1,2, 葛超逸1,2, 胡振芃2,3, 何学浩4, 李新刚1,2
1.天津市应用催化科学与工程重点实验室, 天津 300072;2.天津化学化工协同创新中心, 天津 300072;3.南开大学物理科学学院, 天津 300071;4.天津大学理学院化学系, 天津 300072
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DOI:10.1063/1674-0068/30/cjcp1703035
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