Please wait a minute...
Acta Physico-Chimica Sinica  2003, Vol. 19 Issue (05): 414-418    DOI: 10.3866/PKU.WHXB20030507
Article     
Theoretical Study of O2 Adsorption on Perfect and Defect Sites of MgO(001) Surface
Xu Yi-Jun;Li Jun-Qian;Zhang Yong-Fan;Chen Wen-Kai
State Key Laboratory of Structural Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002
Download:   PDF(618KB) Export: BibTeX | EndNote (RIS)      

Abstract  The adsorption of O2 on the perfect and lowcoordinated sites of MgO(001) surface has been studied with the finite cluster models embedded in a large array of point charges by density functional method. The point charge value was determined by self-consistence technique. Different kinds of possible models of O2 adsorbed on MgO(001) surface were calculated. The optimization of the geometry, calculation of the adsorption energy, vibrational frequency and analysis of the Mülliken population to those adsorption models were carried out. The results indicate that cationic site in the lowest coordinated corner is the most advantageous position for O2 adsorbed on MgO (001) surface. The O-O bond strength is considerably weakened when O2 lies flatly on the Mg atom at the corner(Mg3c). The calculated adsorption energy of O2 on MgO (001) perfect surface is in good agreement with experimental value. For O2 adsorbed on the perfect surface embedded in nominal ±2.0 e point charges and on perfect surface using the bare cluster, the adsorption energies given in this paper show that they have a large deviation from the experimental value. The vibrational frequency of adsorbed O2, which is experimentally difficult to measure due to the existence of isotope exchange, was also calculated.

Key wordsO2      Adsorption      MgO (001) surface      Defect site      Density functional theory     
Received: 24 September 2002      Published: 15 May 2003
Corresponding Authors: Li Jun-Qian     E-mail: xyj2000@fzu.edu.cn
Cite this article:

Xu Yi-Jun;Li Jun-Qian;Zhang Yong-Fan;Chen Wen-Kai. Theoretical Study of O2 Adsorption on Perfect and Defect Sites of MgO(001) Surface. Acta Physico-Chimica Sinica, 2003, 19(05): 414-418.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20030507     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2003/V19/I05/414

[1] YIN Yue-Qi, JIANG Meng-Xu, LIU Chun-Guang. DFT Study of POM-Supported Single Atom Catalyst (M1/POM, M=Ni, Pd, Pt, Cu, Ag, Au, POM=[PW12O40]3-) for Activation of Nitrogen Molecules[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 270-277.
[2] YIN Fan-Hua, TAN Kai. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 256-262.
[3] WU Xuanjun, LI Lei, PENG Liang, WANG Yetong, CAI Weiquan. Effect of Coordinatively Unsaturated Metal Sites in Porous Aromatic Frameworks on Hydrogen Storage Capacity[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 286-295.
[4] MORRISON Robert C. Fukui Functions for the Temporary Anion Resonance States of Be-,Mg-,and Ca-[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 263-269.
[5] ZHONG Aiguo, LI Rongrong, HONG Qin, ZHANG Jie, CHEN Dan. Understanding the Isomerization of Monosubstituted Alkanes from Energetic and Information-Theoretic Perspectives[J]. Acta Physico-Chimica Sinica, 2018, 34(3): 303-313.
[6] ZHANG Chen-Hui, ZHAO Xin, LEI Jin-Mei, MA Yue, DU Feng-Pei. Wettability of Triton X-100 on Wheat (Triticum aestivum) Leaf Surfaces with Respect to Developmental Changes[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1846-1854.
[7] CHEN Chi, ZHANG Xue, ZHOU Zhi-You, ZHANG Xin-Sheng, SUN Shi-Gang. Experimental Boosting of the Oxygen Reduction Activity of an Fe/N/C Catalyst by Sulfur Doping and Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1875-1883.
[8] GUO Yun-Peng, FENG Jie, LI Wen-Ying. Effect of Ni Doping on Electron Transfer in Ni/MgO Catalysts[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1796-1802.
[9] ZHOU Liang, ZHANG Xue-Hua, LIN Lin, LI Pan, SHAO Kun-Juan, LI Chun-Zhong, HE Tao. Visible-Light Photocatalytic Reduction of CO2 by CoTe Prepared via a Template-Free Hydrothermal Method[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1884-1890.
[10] LIU Yu-Yu, LI Jie-Wei, BO Yi-Fan, YANG Lei, ZHANG Xiao-Fei, XIE Ling-Hai, YI Ming-Dong, HUANG Wei. Theoretical Studies on the Structures and Opto-Electronic Properties of Fluorene-Based Strained Semiconductors[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1803-1810.
[11] YAO Chan, LI Guo-Yan, XU Yan-Hong. Carboxyl-Enriched Conjugated Microporous Polymers: Impact of Building Blocks on Porosity and Gas Adsorption[J]. Acta Physico-Chimica Sinica, 2017, 33(9): 1898-1904.
[12] ZHENG Fang-Fang, LI Qian, ZHANG Hong, WENG Wei-Zheng, YI Xiao-Dong, ZHENG Yan-Ping, HUANG Chuan-Jing, WAN Hui-Lin. Preparation and Characterization of Sinter-Resistant Rh-Sm2O3/SiO2 Catalyst and Its Performance for Partial Oxidation of Methane to Syngas[J]. Acta Physico-Chimica Sinica, 2017, 33(8): 1689-1698.
[13] WANG Xin-Lei, MA Kui, GUO Li-Hong, DING Tong, CHENG Qing-Peng, TIAN Ye, LI Xin-Gang. Catalytic Performance for Hydrogen Production through Steam Reforming of Dimethyl Ether over Silica Supported Copper Catalysts Synthesized by Ammonia Evaporation Method[J]. Acta Physico-Chimica Sinica, 2017, 33(8): 1699-1708.
[14] ZHAN Lin-Jun, SUN Xiao-Yan, ZHOU Ying, ZHU Qiu-Lian, CHEN Yin-Fei, Lu Han-Feng. Deactivation Mechanism of CeO2-Based Mixed Oxide Catalysts Supported on SiO2[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1474-1482.
[15] JU Guang-Kai, TAO Zhan-Liang, CHEN Jun. Controllable Preparation and Electrochemical Performance of Self-assembled Microspheres of α-MnO2 Nanotubes[J]. Acta Physico-Chimica Sinica, 2017, 33(7): 1421-1428.