GEOPHYSICS, ASTRONOMY, AND ASTROPHYSICS |
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Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface |
Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜) |
State Key Laboratory for Geomechanics and Deep Underground Engineering, China University of Mining and Technology, Beijing 100083, China |
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Abstract Carbon monoxide (CO) is a gaseous pollutant with adverse effects on human health and the environment. Kaolinite is a natural mineral resource that can be used for different applications, including that it can also be used for retention of pollutant gases. The adsorption behavior of carbon monoxide molecules on the (001) surface of kaolinite was studied systematically by using density-functional theory and supercell models for a range coverage from 0.11 to 1.0 monolayers (ML). The CO adsorbed on the three-fold hollow, two-fold bridge, and one-fold top sites of the kaolinite(001) was tilted with respect to the surface. The strongest adsorbed site of carbon monoxide on the kaolinite (001) surface is the hollow site followed by the bridge and top site. The adsorption energy of CO decreased when increasing the coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighboring CO molecules. In addition to the adsorption structures and energetics, the lattice relaxation, the electronic density of states, and the different charge distribution have been investigated for different surface coverages.
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Received: 06 January 2017
Revised: 22 March 2017
Accepted manuscript online:
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PACS:
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91.60.-x
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(Physical properties of rocks and minerals)
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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Fund: Project supported by the Young Elite Scientist Sponsorship Program by CAST and the National Natural Science Foundation of China (Grant No.51574296). |
Corresponding Authors:
Jian Zhao
E-mail: zhaojian0209@aliyun.com
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Cite this article:
Jian Zhao(赵健), Man-Chao He(何满潮), Xiang-Xing Hu(胡祥星), Wei Gao(高炜) Density functional theory investigation of carbon monoxide adsorption on the kaolinite (001) surface 2017 Chin. Phys. B 26 079101
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[1] |
Venaruzzo J L, Volzone C, Rueda M L and Ortida J 2002 Microporous Mesoporous Mater. 56 73
|
[2] |
Mahdi R S and Sahar Y 2015 Comput. Condens. Matter 3 21
|
[3] |
Jin Y M, Guo L, Veiga M C and Kennes C 2009 Chemosphere 74 332
|
[4] |
Huang X Y, Wang Y, Xing Z Y and Du K 2016 Sci. Total Environ. 565 697
|
[5] |
Donateo T, Licci F, D'Elia A, Colangelo G, Laforgia D and Ciancarelli F 2015 Appl. Energ. 157 675
|
[6] |
Tilley D R and Mentzer J 2006 J. Air Waste Manage. 56 115
|
[7] |
Peng L, Zhao C, Lin Y, Zheng X, Tie X and Chan L 2007 Chemosphere 66 1383
|
[8] |
Omaye S T 2002 Toxicology 180 139
|
[9] |
Levy R J 2015 Neurotoxicol. Teratol. 49 31
|
[10] |
Jo J O, Trinh H Q, Kim S H and Mok Y S 2016 Chem. Eng. J. 299 93
|
[11] |
Shen Y S, Zong Y H, Ma Y F, Zhu S M and Jin Q J 2016 Fuel 180 727
|
[12] |
Sushil S and Batra V S 2012 J. Hazard. Mater. 203 264
|
[13] |
Makeey A G, Peskoy N V and Yanagihara H 2012 Appl. Catalysis B:Environ. 119 273
|
[14] |
Rahimpour M R, Mazinani S, Vaferi B and Baktash M S 2011 Appl. Energ. 88 41
|
[15] |
Sawicki J A, Marcinkowska K and Wagner F E 2010 Nucl. Instrum. Meth. B 268 2544
|
[16] |
Hörtz P, Ruff P and Schäfer R 2015 Surf. Sci. 639 66
|
[17] |
Ayastuy J L, Fernández-Puertas E, González-Marcos M P and Gutiérrez-Ortiz M A 2012 Int. J. Hydrogen Energ. 37 7385
|
[18] |
Itadania A, Tanaka M, Abe T, Taguchi H and Nagao M 2007 J. Colloid Interf. Sci. 313 747
|
[19] |
Brunauer S, Emmett P H and Teller E 1938 J. Am. Chem. Soc. 60 309
|
[20] |
Leydier F, Chizallet C, Costa D and Raybaud P 2012 Chem. Commun. 48 4076
|
[21] |
Zhao X J, Zhang R G, Ling L X and Wang B J 2014 Appl. Surf. Sci. 320 681
|
[22] |
Bechthold P, Ardhengi J S, Juan A, González E A and Jasen P V 2014 Appl. Surf. Sci. 315 467
|
[23] |
Zheng X B, Zhang Y H and Bell A T 2007 Phys. Chem. C 111 13442
|
[24] |
Kuroda Y, Kumashiro R and Nagao M 2002 Appl. Surf. Sci. 196 408
|
[25] |
Qiu Z Z, Yu Y X and Mi J G 2012 Appl. Surf. Sci. 258 9629
|
[26] |
Chen Y H and Lu D L 2015 Appl. Surf. Sci. 104 221
|
[27] |
Brigatti M F, Galan E and Theng B K G 2006 General Introduction:Clays, Clay Minerals, and Clay Science of Handbook of Clay Science (Elsevier Ltd), pp. 27–30
|
[28] |
Adams J M 1983 Clay. Clay. Miner. 31 352
|
[29] |
Benco L, Tunega D, Hafner J and Lischka H 2001 Am. Miner. 86 1057
|
[30] |
Bish D L 1993 Clay. Clay. Miner. 41 738
|
[31] |
Hayashi S 1997 Clay. Clay. Miner. 45 724
|
[32] |
Hess A C and Saunders V R 1992 J. Phys. Chem. 11 4367
|
[33] |
Hobbs J D, Cygan R T, Nagy K L, Schultz P A and Sears M P 1997 Am. Miner. 82 657
|
[34] |
Plancon A, Giese R F Jr, Snyder R, Drits V A and Bookin A S 989 Clay. Clay. Miner. 37 195
|
[35] |
Teppen B J, Rasmussen K, Bertsch P M, Miller D M and Schäferll L 1997 J. Phys. Chem. 101 1579
|
[36] |
Hu X L and Angelos M 2008 Surf. Sci. 602 960
|
[37] |
Sato H, Ono K, Johnston C T and Yamagishi A 2005 Am. Miner. 90 1824
|
[38] |
Šolc R, Gerzabek M H, Lischka H and Tunega D 2011 Geoderma 169 47
|
[39] |
Giese R F J R 1973 Clay. Clay. Miner. 21 145
|
[40] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[41] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
[42] |
Sun B, Zhang P, Wang Z G, Duan S Q, Zhao X G, Ma X C and Xue Q K 2008 Phys. Rev. B 78 1758
|
[43] |
Zhang X L, Wu Y Y, Shao X H, Lu Y and Zhang P 2016 Chin. Phys. B 25 057102
|
[44] |
Hua N, Tao X M and Tan M Q 2012 Chin. Phys. B 21 016802
|
[45] |
Yang Y, Zhou G, Wu J, Duan W H, Xue Q K, Gu B L, Jiang P, Ma X C and Zhang S B 2008 J. Chem. Phys. 128 164705
|
[46] |
Hua N, Lan Z Q, Guo J and Tan M Q 2015 Appl. Surf. Sci. 328 641
|
[47] |
Wang Y J, Wang C Y and Wang S Y 2011 Chin. Phys. B 20 036801
|
[48] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[49] |
Zhao J and He M C 2014 Appl. Surf. Sci. 317 153
|
[50] |
He M C and Zhao J 2012 Chin. Phys. Lett. 29 153
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