Citation:
ZANG Li-Li, HU Jian-Ming, SUN Yu, JIN Hua, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan. Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al2O3 Surfaces[J]. Acta Physico-Chimica Sinica,
;2011, 27(10): 2311-2318.
doi:
10.3866/PKU.WHXB20110920
-
Periodic density functional theory calculations using pseudopotential plane-waves were performed systematically to investigate the surface relaxation of different Al2O3 surfaces including α-Al2O3 (0001) and γ-Al2O3 (110), (110C), and (110D) surfaces, as well as the adsorption of CO molecules on these surfaces. Our calculated results indicate that the CO molecules tend to adsorb perpendicularly on the Al atoms at the surface through carbon atoms and interactions were observed between the CO 5σ state and the substrate. After adsorption, some electrons transferred from the CO molecules to the surface and accordingly the surface work functions of the different Al2O3 surfaces decreased. The adsorption results in small perturbations of the C ― O bond length and the corresponding C ― O stretching frequency was blue-shifted in all the adsorption structures. By examining the results of the CO adsorption on the different surfaces, it is clear that CO can be used as an effective probe molecule to distinguish the active adsorption sites on the different Al2O3 surfaces.
-
Keywords:
-
Al2O3 surface
, - CO molecule,
- Adsorption,
- Electronic structure
-
-
-
-
[1]
(1) Henry, C. R. Surf. Sci. Rep. 1998, 31, 235.
-
[2]
(2) Freund, H. J.; Bmer, M.; Kuhlenbeck, H. Adv. Catal. 2003, 45, 33.
-
[3]
(3) Knözinger, H.; Ratnasamy, P. Catal. Rev. Sci. Eng. 1978, 17, 31.
-
[4]
(4) Gutiérrez, G.; Taga, A.; Johansson, B. Phys. Rev. B 2001, 65, 012101.
-
[5]
(5) Institute of Inorganic Chemistry of Science and Engineering University of Dalian. Inorganic Chemistry, 4th ed.; Higher Education Press: Beijing, 2001, pp392-393. 大连理工大学无机化学教研室. 无机化学. 第四版. 北京: 高等教育出版社, 2001: 392-393.
-
[6]
(6) mes, J. R.; Moreira, P.; Reinhardt,Wande, A. B. G.; Searle, N. M.; Harrison, N. M.; Illas, F. Chem. Phys. Lett. 2001, 341, 412.
-
[7]
(7) Toofan, J.;Watson, P. R. Surf. Sci. 1998, 401, 162.
- [8]
-
[9]
(9) Ionescu, A.; Allouche, A.; Aycard, J. P.; Rajzmann, M. Clemendot, S.; Hutschka, F. J. Phys. Chem. B 2002, 106, 9359.
-
[10]
(10) Joubert, J.; Salameh, A.; Krakoviack, V.; Delbecq, F.; Sautet, P.; Copet, C.; Basset, J. M. J. Phys. Chem. B 2006, 110, 23944.
-
[11]
(11) Kim, S.; Sorescu, D. C.; Byl, O.; Yates, J. T. J. Phys. Chem. B 2006, 110, 4742.
-
[12]
(12) Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J. Catal. 2004, 226, 54.
-
[13]
(13) Zhang, Y. F.; Giordano, L.; Pacchioni, G. J. Phys. Chem. C 2007, 111, 7437.
- [14]
-
[15]
(15) Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
-
[16]
(16) Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
-
[17]
(17) Thompson, P.; Cox, D. E.; Hastings, J. B. J. Appl. Cryst. 1987, 20, 79.
-
[18]
(18) Wilson, S. J.; Connell, J. D. C. M. J. Solid State Chem. 1979, 30, 247.
-
[19]
(19) Pecharromán, C.; Sobrados, I.; Iglesias, J. E.; nzáles-Carre?o, T.; Sanz, J. J. Phys. Chem. B 1999, 103, 6160.
-
[20]
(20) John, C. S.; Alma, N. C. M.; Hays, G. R. Appl. Catal. 1983, 6, 341.
-
[21]
(21) Lee, M.H.; Cheng, C. F.; Heine, V.; Klinowski, J. Chem. Phys. Lett. 1997, 265, 673.
-
[22]
(22) Beaufils, J. P.; Barbaux, Y. J. Chem. Phys. 1981, 78, 347.
-
[23]
(23) Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, Vol. 6; Van Nonstrand: NewYork, 1979.
-
[24]
(24) Shan, B.; Zhao Y. J.; Hyun, J.; Kapur, N.; Nicholas, J. B.; Cho, K. J. Phys. Chem. C 2009, 113, 6088.
-
[25]
(25) Manassidis, I.; Devita, A.; Gillan, M. J. Surf. Sci. 1993, 285, 517.
-
[26]
(26) Briquet, L. G. V.; Catlow, C. R.A.; French, S. A. J. Phys. Chem. C 2008, 112, 18948.
-
[27]
(27) Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P. Phys. Rev. Lett. 1999, 82, 799.
-
[28]
(28) Carrasco, J.; mes, J. R. B.; Illas, F. Phys. Rev. B 2004, 69, 064116.
-
[29]
(29) Guenard, P.; Renaud, G.; Barbier, A.; Gautier-Soyer, M. Surf. Rev. Lett. 1998, 5, 321.
-
[30]
(30) Ahn, J.; Rabalais, J.W. Surf. Sci.1997, 388, 121.
-
[31]
(31) Pacchioni, G.; Cogliandro, G.; Bagus, P. S. Surf. Sci. 1991, 255, 344.
-
[32]
(32) Lakhlifi, A.; Girardet, G. Surf. Sci. 1991, 241, 400.
- [33]
-
[34]
(34) Spoto, G.; Gribov, E.; Damin, A.; Ricchiardi, G.; Zecchina, A. Surf. Sci. 2003, 540, 605.
-
[1]
-
-
-
[1]
Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe3O4@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
-
[2]
Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
-
[3]
Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
-
[4]
Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
-
[5]
Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
-
[6]
Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
-
[7]
Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
-
[8]
Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
-
[9]
Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H2O and Its Intermediates on Electron-Deficient Mn(3+δ)+ for Efficient Photocatalytic H2O2 Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
-
[10]
Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO4 Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
-
[11]
Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
-
[12]
Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N4 site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
-
[13]
Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
-
[14]
Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O2的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
-
[15]
Hongyi LI , Aimin WU , Liuyang ZHAO , Xinpeng LIU , Fengqin CHEN , Aikui LI , Hao HUANG . Effect of Y(PO3)3 double-coating modification on the electrochemical properties of Li[Ni0.8Co0.15Al0.05]O2. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1320-1328. doi: 10.11862/CJIC.20230480
-
[16]
Lina Guo , Ruizhe Li , Chuang Sun , Xiaoli Luo , Yiqiu Shi , Hong Yuan , Shuxin Ouyang , Tierui Zhang . 层状双金属氢氧化物的层间阴离子对衍生的Ni-Al2O3催化剂光热催化CO2甲烷化反应的影响. Acta Physico-Chimica Sinica, 2025, 41(1): 2309002-. doi: 10.3866/PKU.WHXB202309002
-
[17]
Youlin SI , Shuquan SUN , Junsong YANG , Zijun BIE , Yan CHEN , Li LUO . Synthesis and adsorption properties of Zn(Ⅱ) metal-organic framework based on 3, 3', 5, 5'-tetraimidazolyl biphenyl ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1755-1762. doi: 10.11862/CJIC.20240061
-
[18]
Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
-
[19]
Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO2 reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037
-
[20]
Shasha Ma , Zujin Yang , Jianyong Zhang . Facile Synthesis of FeBTC Metal-Organic Gel and Its Adsorption of Cr2O72−: A Physical Chemistry Innovation Experiment. University Chemistry, 2024, 39(8): 314-323. doi: 10.3866/PKU.DXHX202401008
-
[1]
Metrics
- PDF Downloads(1372)
- Abstract views(3190)
- HTML views(29)