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Electronic Structure and Catalysis on (001) polar surface of Cubic Zirconia

Chemical Research in Chinese Universities 2010年第3期26卷 460-464页

作者： SHEN Pei-jun DING Wei-zhong ZHOU Yu-ding HUANG Shao-qing Department of Materials Science and Engineering Shanghai University Shanghai 200072 P. R. China

The electronic structure of （001） polar surface of cubic zirconia was studied by GGA（WC） approximation. We found the cubic lattice near （001） surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface.

关键词： polar surface Electronic structure Hole/charge distribution Cataylsis Article

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Structural and physical properties of BiFeO_3 thin films epitaxially grown on SrTiO_3(001) and polar(111) surfaces

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Chinese Physics B 2014年第3期23卷 451-456页

作者：贺树敏刘国磊朱大鹏康仕寿陈延学颜世申梅良模 School of Physics & State key Laboratory of Crystal Materials Shandong University

The influence of surface polarity on the structural properties of BiFeO3 （BFO） thin films is investigated. BFO thin films are epitaxially grown on SrTiO3 （STO）（100） and polar （111） surfaces by oxygen plasma-assisted molecular beam epitaxy. It is shown that the crystal structure, surface morphology, and defect states of BFO films grown on STO substrates with nonpolar （001） or polar （111） surfaces perform very differently. BFO/STO （001）is a fully strained tetragonal phase with orientation relationship （001）[100]BFOII（001）[100]STO, while BFO/STO （111） is a rhombohedral phase. BFO/STO （111） has rougher surface morphology and less defect states, which results in reduced leakage current and lower dielectric loss. Moreover, BFO films on both STO （001） and STO （111） are direct band oxides with similar band gaps of 2.65 eV and 2.67 eV, respectively.

关键词： multiferroics BiFeO3 polar surface epitaxial growth

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A DFT+U study of the structures and reactivities of polar CeO_2(100) surfaces

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Chinese Journal of Catalysis 2017年第7期38卷 1138-1147页

作者：钟素红卢冠忠龚学庆华东理工大学化学与分子工程学院计算化学中心结构可控先进功能材料及其制备教育部重点实验室上海200237 华东理工大学化学与分子工程学院工业催化研究所结构可控先进功能材料及其制备教育部重点实验室上海200237

Density functional theory calculations corrected by on-site Coulomb interactions were carried out o study the structures of polar CeO2 （100） surfaces as well as activities during catalytic CO oxidation. The stabilities of various CeO2 （100） termination structures are discussed, and calculated energetics are presented. The most stable Ce〇2 （100） surface was obtained by removing half the outermost full layer of oxygen and the surface stability was found to decrease as the exposed oxygen concentration was increased. Assessing the reaction pathways leading to different final products during CO oxidation over the most stable CeO2 （100） surface, we determined that the formation of carbonate species competed with CO2 desorption. However, during CO oxidation on the less stable CeO2 （100） surfaces having more exposed oxygen, the CO is evidently able to react with surface oxygen, leading to CO2 formation and desorption. The calculation results and electronic analyses reported herein also indicate that the characteristic Ce 4/ orbitals are directly involved in deter-mining the surface stabilities and reactivities.

关键词： Cerium dioxide(100) Density functional theory calculations corrected by on-site Coulomb interactions polar surface Carbon monoxide oxidation Electron localization

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