Citation: LI Lu, LI Yi, GUO Xin, ZHANG Yong-Fan, CHEN Wen-Kai. Adsorption and Dissociation of Water on HfO₂(111) and (110) Surfaces[J]. Acta Physico-Chimica Sinica, ;2013, 29(05): 937-945. doi: 10.3866/PKU.WHXB201303081 shu

Adsorption and Dissociation of Water on HfO₂(111) and (110) Surfaces

LI Lu ¹ ,
LI Yi ¹ ,
GUO Xin ² ,
ZHANG Yong-Fan ¹ ,
CHEN Wen-Kai ^1,3,

1.
1 Department of Chemistry, Fuzhou University, Fuzhou 350116, P. R. China;
2 States Key Laboratory of Coal combustion, Huazhong University of Science and Technology, Wuhan, Hubei, 410074, P. R. China;
3 Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, P. R. China

Received Date: 12 November 2012
Available Online: 8 March 2013
Fund Project: 福建省自然科学基金(2012J01032, 2012J01041) (2012J01032, 2012J01041)华中科技大学煤燃烧国家重点实验室开放基金(FSKLCC1110)资助项目 (FSKLCC1110)

First-principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA-PW91) have been used to investigate the adsorption and dissociation of H₂O molecules on HfO₂(111) and (110) surfaces at different sites with different coverages. It was found that the surface hafnium atom was the active adsorption position of the (111) and (110) surfaces when compared different adsorption energies and various geometrical parameters. Adsorption energies of water on the HfO₂ (111) and (110) surfaces varied slightly as the coverage increased. It was shown that the most favorable configuration of H₂O on the HfO₂(111) and (110) surfaces corresponded to the coordination of H₂O via its oxygen to a surface hafnium atom. Adsorption geometries, Mulliken population charges, density of states, and frequency calculations for HfO₂-OH, HfO₂-O, and HfO₂-H at both surfaces were also carried out. The results showed that the hydroxyl group interacted with the surface by its oxygen atom to surface hafnium atoms. Isolated oxygen atoms bound to surface hafnium and oxygen atoms, while hydrogen atoms interact only with surface oxygen atoms to form hydroxyl groups. For the dissociation reaction, according to transition searching, H₂O→H (ads)+OH (ads). The energy barriers were endothermic by 9.7 and 17.3 kJ· mol^-1 for the (111) surfaces and exothermic by -59.9 and -47.6 kJ·mol^-1 for the (110) surfaces.
- Ddensity functional theory,
- HfO₂,
- H₂O molecule,
- Adsorption,
- Dissociation
1. [1]
  
  (1) Lee, S. J.; Jeon, T. S.; Kwong, D. L.; Clark, R. J. Appl. Phys.2002, 92, 2807. doi: 10.1063/1.1500420
2. [2]
  (2) Wilk, G. D.;Wallace, R. M.; Anthony, J. M. J. Appl. Phys. 2001,89, 5243. doi: 10.1063/1.1361065
3. [3]
  (3) Yeo, Y.; King, T.; Hu, C. J. Appl. Phys. 2002, 92, 7266. doi: 10.1063/1.1521517
4. [4]
  (4) Aarik, J.; Mandar, H.; Kirm, M.; Pung, L. Thin Solid Films2004, 466, 41. doi: 10.1016/j.tsf.2004.01.110
5. [5]
  (5) Terki, R.; Feraoun, H.; Bertrand, G.; Aourag, H. Comput. Mater.Sci. 2005, 33, 44. doi: 10.1016/j.commatsci.2004.12.059
6. [6]
  (6) Cockayn, E. Phys. Rev. B 2007, 75, 094103. doi: 10.1103/PhysRevB.75.094103
7. [7]
  (7) Mavrou, G.; Galata, S.; Tsipas, P.; Sotiropoulos, A.;Panayiotatos, Y.; Dimoulas, A.; Evangelou, E. K.; Seo, J.W.;Dieker, C. J. Appl. Phys. 2008, 103, 014506.
8. [8]
  (8) Atashi, B. M.; Javier, F. S.; Charles, B. M. Phys. Rev. B 2006,73, 115330. doi: 10.1103/PhysRevB.73.115330
9. [9]
  (9) Ryshkewitch, E.; Richerson, D.W. Oxide Ceramics, PhysicalChemistry and Technology; Academic: Floride, 1985.
10. [10]
  (10) Waldorf, A. J.; Dobrowolski, J. A.; Sullivan, B. T.; Plante, L. M.Appl. Opt. 1993, 32, 5583. doi: 10.1364/AO.32.005583
11. [11]
  (11) He, G.; Zhu, L. Q.; Liu, M.; Zhang, Q. Appl. Surf. Sci. 2007,253, 3413. doi: 10.1016/j.apsusc.2006.07.055
12. [12]
  (12) Mukhopadhyay, A. B.; Musgrave, C. B.; Sanz, J. F. J. Am.Chem. Soc. 2008, 130, 11996. doi: 10.1021/ja801616u
13. [13]
  (13) Biercuk, M. J.; Mason, N.; Marcus, C. M. Nano Lett. 2004, 4, 1.
14. [14]
  (14) Widjaja, Y.; Musgrave, C. B. J. Chem. Phys. 2002, 117, 1931.doi: 10.1063/1.1495847
15. [15]
  (15) Alam, M. A.; Green, M. L. J. Appl. Phys. 2003, 94, 3403. doi: 10.1063/1.1599978
16. [16]
  (16) Fihol, J. S.; Neurock, M. Angew. Chem. Int. Edit. 2006, 45, 402.doi: 10.1002/(ISSN)1521-3773
17. [17]
  (17) khale, A. A.; Dumesic, J. A.; Mavrikakis, M. J. Am. Chem.Soc. 2008, 130, 1402. doi: 10.1021/ja0768237
18. [18]
  (18) Phatak, A. A.; Delgass,W. N.; Riberiro, F. H.; Scheider,W. F.J. Phys. Chem. C 2009, 113, 7269. doi: 10.1021/jp810216b
19. [19]
  (19) Zhang, J. L.;Wang, C.; Fu, Y.; Che, Y. C.; Zhou, C.W. ACSNano 2011, 5, 3284. doi: 10.1021/nn2004298
20. [20]
  (20) Javey, A.; Guo, J.; Farmer, D. B.;Wang, Q. Nano Lett. 2004, 4,447. doi: 10.1021/nl035185x
21. [21]
  (21) Wang, T.; Ekerdt, J. G. Chem. Mater. 2009, 21, 3096. doi: 10.1021/cm9001064
22. [22]
  (22) Iskandarova, I. M.; Knizhnik, A. A.; Rykova, E. A.;Bagaturyants, A. A.; Potapkin, B. V.; Korkin, A. A.Microelectron. Eng. 2003, 69, 587. doi: 10.1016/S0167-9317(03)00350-2
23. [23]
  (23) Atashi, B.; Mukhopadhyay, J. F. S.; Musgrave, C. B. Chem.Mater. 2006, 18, 3397. doi: 10.1021/cm060679r
24. [24]
  (24) Serge, V.; Navrotsky, U. A. Appl. Phys. Lett. 2005, 87, 164103.doi: 10.1063/1.2108113
25. [25]
  (25) Fang, Z. F.; Outlaw, M. D.; Smith, K. K.; Gist, N.; Li, S. G.;Dixon, D. A. J. Phys. Chem. C 2012, 116, 8475.
26. [26]
  (26) Jung, C.; Koyama, M.; Kubo, M.; Imamura, A.; Miyamoto, A.Appl. Surf. Sci. 2005, 244, 644. doi: 10.1016/j.apsusc.2004.10.141
27. [27]
  (27) Yang, Y. L.; Lu, C. H.; Huang, J.; Li, Y.; Chen,W. K. Chin. J.Catal. 2009, 30, 328. [杨亚丽, 陆春海, 黄娟, 李奕, 陈文凯. 催化学报, 2009, 30, 328.]
28. [28]
  (28) Chen, G. H.; Hou, Z. F.; ng, X. G. Comput. Mater. Sci. 2008,44, 46. doi: 10.1016/j.commatsci.2008.01.051
29. [29]
  (29) Caravaca, M. A.; Casali, R. A. J. Phys., Condens. Matter. 2005,17, 5795. doi: 10.1088/0953-8984/17/37/015
30. [30]
  (30) Rignanese, G. M.; nze, X.; Jun, G..; Cho, K.; Pasquarello, A.Phys. Rev. B 2004, 69, 4301.
31. [31]
  (31) Demkov, A. A. Phys. Status Solidi B 2001, 26, 57.
32. [32]
  (32) Wang, J.; Li, H.; Stevens, R. J. Mater. Sci. 1992, 27, 5397. doi: 10.1007/BF00541601
33. [33]
  (33) Delly, B. J. Chem. Phys. 1990, 92, 508. doi: 10.1063/1.458452
34. [34]
  (34) Delly, B. J. Chem. Phys.2000, 113, 7756. doi: 10.1063/1.1316015
35. [35]
  (35) Perdew, J. P.;Wang, Y. Phys. Rev. B 1992, 45, 13244. doi: 10.1103/PhysRevB.45.13244
36. [36]
  (36) Du, Y. D.; Zhao,W. N.; Guo, X.; Zhang, Y. F.; Chen,W. K. ActaPhys. -Chim. Sin. 2011, 27, 1075. [杜玉栋, 赵伟娜, 郭欣,章永凡, 陈文凯. 物理化学学报, 2011, 27, 1075.] doi: 10.3866/PKU.WHXB20110444
37. [37]
  (37) Sun, B. Z.; Chen,W. K.; Xu, Y. J. J. Phys. Chem. C 2010, 114,6543. doi: 10.1021/jp912075t
38. [38]
  (38) Sun, B. Z.; Chen,W. K.; Xu, Y. J. J. Phys. Chem. C 2011, 115,5800. doi: 10.1021/jp111045t
39. [39]
  (39) Verlusi, L.; Zeigler, T. Chem. Phys. 1988, 88, 322.
40. [40]
  (40) Ortmann, F.; Bechstedt, F.; Schmidt,W. G. Phys. Rev. B 2006,73, 5101.
41. [41]
  (41) Halgren, T. A.; Lipscomb,W. N. Chem. Phys. Lett. 1977, 49,225. doi: 10.1016/0009-2614(77)80574-5
42. [42]
  (42) Ma, M.; Zhang, X.; Peng. L. L.;Wang, J. B. Tetrahedron Lett.2007, 48, 1095. doi: 10.1016/j.tetlet.2006.12.090
43. [43]
  (43) Ziolek, M.; Kujawa, J.; Saur, O.; Lavalley, J. C. J. Mol. Catal.A: Chem. 1995, 97, 49. doi: 10.1016/1381-1169(94)00068-9
44. [44]
  (44) Xu, H.; Zhang, R. Q.; Ng, A. M. C.; Djurisic, A. B.; Chan, H. T.;Chan,W. K.; Tong, S. Y. J. Phys. Chem. C 2011, 115, 19710.doi: 10.1021/jp2032884
45. [45]
  (45) Bandura, A. V.; Kubicki, J. D.; Sofo, J. O. J. Phys. Chem. B2008, 112, 11616. doi: 10.1021/jp711763y
46. [46]
  (46) Batzill, M.; Bergermayer,W.; Tanaka, I.; Diebold, U. Surf. Sci.Lett. 2006, 600, 29. doi: 10.1016/j.susc.2005.11.034
47. [47]
  (47) Bustamanta, M.; Valencia, I.; Castro, M. J. Phys. Chem. A 2011,115, 4115. doi: 10.1021/jp108503e
48. [48]
  (48) Paul, J.; Hoffmann, F. M. J. Phys. Chem. 1986, 90, 5321. doi: 10.1021/j100412a083
1. [1]
  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
2. [2]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
8. [8]
  Zhiquan Zhang , Baker Rhimi , Zheyang Liu , Min Zhou , Guowei Deng , Wei Wei , Liang Mao , Huaming Li , Zhifeng Jiang . Insights into the Development of Copper-based Photocatalysts for CO₂ Conversion. Acta Physico-Chimica Sinica, 2024, 40(12): 2406029-. doi: 10.3866/PKU.WHXB202406029
9. [9]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
10. [10]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
11. [11]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
12. [12]
  Caixia Lin , Zhaojiang Shi , Yi Yu , Jianfeng Yan , Keyin Ye , Yaofeng Yuan . Ideological and Political Design for the Electrochemical Synthesis of Benzoxathiazine Dioxide Experiment. University Chemistry, 2024, 39(2): 61-66. doi: 10.3866/PKU.DXHX202309005
13. [13]
  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
14. [14]
  Ping ZHANG , Chenchen ZHAO , Xiaoyun CUI , Bing XIE , Yihan LIU , Haiyu LIN , Jiale ZHANG , Yu'nan CHEN . Preparation and adsorption-photocatalytic performance of ZnAl@layered double oxides. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1965-1974. doi: 10.11862/CJIC.20240014
15. [15]
  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
16. [16]
  Xiaowu Zhang , Pai Liu , Qishen Huang , Shufeng Pang , Zhiming Gao , Yunhong Zhang . Acid-Base Dissociation Equilibrium in Multiphase System: Effect of Gas. University Chemistry, 2024, 39(4): 387-394. doi: 10.3866/PKU.DXHX202310021
17. [17]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
18. [18]
  Bo YANG , Gongxuan LÜ , Jiantai MA . Nickel phosphide modified phosphorus doped gallium oxide for visible light photocatalytic water splitting to hydrogen. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 736-750. doi: 10.11862/CJIC.20230346
19. [19]
  Xiaosong PU , Hangkai WU , Taohong LI , Huijuan LI , Shouqing LIU , Yuanbo HUANG , Xuemei LI . Adsorption performance and removal mechanism of Cd(Ⅱ) in water by magnesium modified carbon foam. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1537-1548. doi: 10.11862/CJIC.20240030
20. [20]
  Fang Niu , Rong Li , Qiaolan Zhang . Analysis of Gas-Solid Adsorption Behavior in Resistive Gas Sensing Process. University Chemistry, 2024, 39(8): 142-148. doi: 10.3866/PKU.DXHX202311102

Get Citation

PDF

XML

Metrics

PDF Downloads(729)
Abstract views(1277)
HTML views(15)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Adsorption and Dissociation of Water on HfO2(111) and (110) Surfaces

Metrics

通讯作者: 陈斌, bchen63@163.com

Adsorption and Dissociation of Water on HfO₂(111) and (110) Surfaces