DICP OpenIR
Subject Area物理化学
Stability of polar ZnO surfaces studied by pair potential method and local energy density method
Sun, Keju1,2; Su, Hai-Yan1,2; Li, Wei-Xue1,2; Li WX(李微雪)
KeywordZno Polar Surfaces The Stability Pair Potential Method Local Energy Density Method
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
2013-11-29
DOI10.1007/s00214-013-1427-8
Volume133Issue:1Pages:1427
Indexed BySCI
Cooperation Status
SubtypeArticle
Department5
Funding Project507
Contribution Rank待补充
WOS HeadingsScience & Technology ; Physical Sciences
Funding Organization1,2 ; 1,2 ; 1,2 ; 1,2
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; AUGMENTED-WAVE METHOD ; ZINC-OXIDE ; 1ST-PRINCIPLES ; CHEMISTRY ; MECHANISM ; SULFIDE ; SYSTEMS ; PLANES ; MODEL
AbstractThe polar ZnO surfaces have received wide interests due to their higher activity than the nonpolar facets in catalysis, photo-catalysis and gas sensitivity. However, the theoretical study on the relative stability of the polar ZnO surfaces is still limited. In this work, two different methods were used to calculate the surface energy of the polar ZnO(0001)-Zn and Zn(000-1)-O surfaces. The empirical pair potential method shows that the ZnO(000-1)-O terminal is more stable than the ZnO(0001)-Zn terminal because the polarizability of surface O2- is higher than that of surface Zn2+, which is in good agreement with the experimental results. However, the classic local energy density method predicts a higher stability of the ZnO(0001)-Zn terminal. The overestimation of the stability of the ZnO(0001)-Zn terminal originates from more distribution of the transferred charge to the ZnO(0001)-Zn terminal as the electron acceptor. We propose a hybrid method to fairly redistribute the contribution of the transferred charge to electron donor and electron acceptor and make the same stability trend with the experimental studies.
Language英语
Funding Organization1,2 ; 1,2 ; 1,2 ; 1,2
URL查看原文
WOS IDWOS:000327533700001
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119727
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪)
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Sun, Keju,Su, Hai-Yan,Li, Wei-Xue,et al. Stability of polar ZnO surfaces studied by pair potential method and local energy density method[J]. THEORETICAL CHEMISTRY ACCOUNTS,2013,133(1):1427.
APA Sun, Keju,Su, Hai-Yan,Li, Wei-Xue,&李微雪.(2013).Stability of polar ZnO surfaces studied by pair potential method and local energy density method.THEORETICAL CHEMISTRY ACCOUNTS,133(1),1427.
MLA Sun, Keju,et al."Stability of polar ZnO surfaces studied by pair potential method and local energy density method".THEORETICAL CHEMISTRY ACCOUNTS 133.1(2013):1427.
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