Citation: LIU Rui, Teng Bo-Tao, QUAN Jie-Li, LANG Jia-Jian, Luo Meng-Fei. A Density Functional Theory Study of HF Adsorption on the α-AlF₃(0001) Surface[J]. Acta Physico-Chimica Sinica, ;2013, 29(02): 271-278. doi: 10.3866/PKU.WHXB201211301 shu

A Density Functional Theory Study of HF Adsorption on the α-AlF₃(0001) Surface

1.
Institute of Physical Chemistry, Zhejiang Key Laboratory Chemistry on Solid Surfaces, Zhejiang Normal University, Jinhua 321004, Zhejiang Province, P. R. China

Received Date: 13 September 2012
Available Online: 30 November 2012
Fund Project: 国家自然科学基金(20903081) (20903081)浙江省自然科学基金(Y407163)资助项目 (Y407163)

Using density functional theory, the adsorption behaviors of HF at α-AlF₃(0001) surfaces with different coverages of 3F, 2F, 1F, and Al terminations were studied systematically. The electronic interactions between HF and the α-AlF₃(0001) surfaces were also analyzed. Our results indicated that physisorption occurs when HF adsorbs at the 3F-terminated surface. Strong chemisorption occurs, and Al-F and FHF structures form when HF adsorbs at surfaces with 2F and 1F terminations. Under these conditions, the HF molecule is activated, and might take part in the subsequent fluorination reactions. Dissociated adsorption occurs, and Al-F and Al-H bonds form when HF is adsorbed on the Al-terminated surface. The unsaturated coordination numbers for surface Al with 3F, 2F, 1F, and Al-terminated surfaces are 0, 1, 2, and 3, respectively. The coordination number of the AlF2 surface is saturated when one HF molecule adsorbs; then, only physical adsorption occurs for any subsequently adsorbed HF molecules. However, it can still chemisorb at the 1F and Al-terminated surfaces. It is therefore reasonable to deduce that the higher the unsaturated coordination number of the surface, the higher the amount of activated HF, and possibly the higher the catalytic activities in the fluorination reactions. Charge density difference and density of states indicated that weak interactions occur between the HF and the 3F-terminated surface, while strong interactions occur between the HF and the 2F, 1F, Al-terminated surfaces.
- HF,
- α-AlF₃(0001),
- Density functional theory,
- Charge density difference,
- Density of state
1. [1]
  
  (1) Song, Y. C. Chin. Petrol. Chem. Ind. 2003, 56. [宋玉春. 中国石油和化工, 2003, 56.]
2. [2]
  (2) Coq, B.; Medina, F.; Tichit, D.; Morato, A. Catal. Today 2004,88, 127. doi: 10.1016/j.cattod.2003.11.008
3. [3]
  (3) Dambournet, D.; Eltanamy, G.; Vimont, A.; Lavalley, J. C.; upil, J. M.; Demourgues, A.; Durand, E.; Majimel, J.;Rudiger, S.; Kemnitz, E. Chem. -Eur. J. 2008, 14, 6205. doi: 10.1002/chem.v14:20
4. [4]
  (4) Kemnitz, E.; Groβ, U.; Rüdiger, S.; Shekar, C. S. Angew. Chem. Int. Edit. 2003, 42, 4251.
5. [5]
  (5) Kemnitz, E.; Kohne, A.; Lieske, E. J. Fluorine Chem. 1997, 81,197. doi: 10.1016/S0022-1139(96)03515-4
6. [6]
  (6) Sung, D. J.; Moon, D. J.; Moon, S.; Kim, J.; Hong, S. I. Appl. Catal. A 2005, 292, 130. doi: 10.1016/j.apcata.2005.05.050
7. [7]
  (7) Qian, L.; Xing, L. Q.; Bi, Q. Y.; Li, H. F.; Chen, K. F.; Zhang,X. L.; Lu, J. Q.; Luo, M. F. Acta Phys. -Chim. Sin. 2009, 25,336. [钱林, 邢丽琼, 毕庆员, 李洪芳, 陈科峰, 张学良,鲁继青, 罗孟飞. 物理化学学报, 2009, 25, 336.] doi: 10.3866/PKU.WHXB20090224
8. [8]
  (8) Scholz, G.; König, R.; Petersen, J.; Angelow, B.; Dörfel, I.;Kemnitz, E. Chem. Mater. 2008, 20, 5406. doi: 10.1021/cm801135h
9. [9]
  (9) Wander, A.; Searle, B.; Bailey, C.; Harrison, N. J. Phys. Chem. B 2005, 109, 22935. doi: 10.1021/jp052646p
10. [10]
  (10) Bailey, C.; Mukhopadhyay, S.;Wander, A.; Searle, B.; Harrison,N. J. Phys. Conference Series 2008, 117, 012004. doi: 10.1088/1742-6596/117/1/012004
11. [11]
  (11) Mukhopadhyay, S.; Bailey, C.;Wander, A.; Searle, B.; Muryn,C.; Schroeder, S.; Lindsay, R.;Weiher, N.; Harrison, N. Surf. Sci. 2007, 601, 4433. doi: 10.1016/j.susc.2007.04.231
12. [12]
  (12) Bailey, C.; Mukhopadhyay, S.;Wander, A.; Searle, B.; Harrison,N. J. Phys. Chem. C 2009, 113, 4976.
13. [13]
  (13) Wander, A.; Bailey, C. L.; Searle, B. G.; Mukhopadhyay, S.;Harrison, N. M. Phys. Chem. Chem. Phys. 2005, 7, 3989.
14. [14]
  (14) Wander, A.; Bailey, C.; Mukhopadhyay, S.; Searle, B.; Harrison,N. J. Phys. Chem. C 2008, 112, 6515. doi: 10.1021/jp710433n
15. [15]
  (15) Bailey, C.; Mukhopadhyay, S.;Wander, A.; Searle, B.; Carr, J.;Harrison, N. Phys. Chem. Chem. Phys. 2010, 12, 6124.
16. [16]
  (16) Bailey, C.;Wander, A.; Mukhopadhyay, S.; Searle, B.; Harrison,N. Phys. Chem. Chem. Phys. 2008, 10, 2918.
17. [17]
  (17) Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251. doi: 10.1103/PhysRevB.49.14251
18. [18]
  (18) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi: 10.1103/PhysRevLett.77.3865
19. [19]
  (19) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758. doi: 10.1103/PhysRevB.59.1758
20. [20]
  (20) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
21. [21]
  (21) Hoppe, R.; Kissel, D. J. Fluorine Chem. 1984, 24, 327.
22. [22]
  (22) Chaudhuri, S.; Chupas, P.; Morgan, B. J.; Madden, P. A.; Grey,C. P. Phys. Chem. Chem. Phys. 2006, 8, 5045.
23. [23]
  (23) Bi, Q.; Lu, J.; Xing, L.; Guo, M.; Luo, M. Chinese Journal of Chemical Physics 2010, 23, 89. doi: 10.1088/1674-0068/23/01/89-94
24. [24]
  (24) Bi, Q. Y.; Qian, L.; Xing, L. Q.; Tao, L. P.; Zhou, Q.; Lu, J. Q.;Luo, M. F. J. Fluorine Chem. 2009, 130, 528. doi: 10.1016/j.jfluchem.2009.03.001
25. [25]
  (25) Quan, J. L.; Teng, B. T.;Wen, X. D.; Zhao, Y.; Liu, R.; Luo, M.F. J. Chem. Phys. 2012, 136, 114701. doi: 10.1063/1.3694102
1. [1]
  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
2. [2]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
3. [3]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
4. [4]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
5. [5]
  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
6. [6]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
7. [7]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
8. [8]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
9. [9]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
10. [10]
  Shu'e Song , Xiaokui Wang , Yongmei Liu , Wanchun Zhu , Hong Yuan , Fuping Tian , Yunshan Bai , Yunchao Li , Li Wang , Zhongyun Wu , Yuan Chun , Jianrong Zhang , Shuyong Zhang . Suggestions on Operating Specifications of Physical Chemistry Experiment: Measurement of Viscosity, Density and Optical Properties. University Chemistry, 2025, 40(5): 148-156. doi: 10.12461/PKU.DXHX202503026
11. [11]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
12. [12]
  Qiqi Li , Su Zhang , Yuting Jiang , Linna Zhu , Nannan Guo , Jing Zhang , Yutong Li , Tong Wei , Zhuangjun Fan . Preparation of High Density Activated Carbon by Mechanical Compression of Precursors for Compact Capacitive Energy Storage. Acta Physico-Chimica Sinica, 2025, 41(3): 2406009-0. doi: 10.3866/PKU.WHXB202406009
13. [13]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
14. [14]
  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
15. [15]
  Zhengkun QIN , Zicong PAN , Hui TIAN , Wanyi ZHANG , Mingxing SONG . A series of iridium(Ⅲ) complexes with fluorophenyl isoquinoline ligand and low-efficiency roll-off properties: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1235-1244. doi: 10.11862/CJIC.20240429
16. [16]
  Qi Wu , Changhua Wang , Yingying Li , Xintong Zhang . Enhanced photocatalytic synthesis of H₂O₂ by triplet electron transfer at g-C₃N₄@BN van der Waals heterojunction interface. Acta Physico-Chimica Sinica, 2025, 41(9): 100107-0. doi: 10.1016/j.actphy.2025.100107
17. [17]
  Hao Ren , Wen Zhao , Fangna Dai , Wenyue Guo . Finite Difference Solution of One-Dimensional Quantum Systems: (1) Fundamental Concepts and Infinite Square Well. University Chemistry, 2025, 40(3): 124-131. doi: 10.12461/PKU.DXHX202405145
18. [18]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 2309027-0. doi: 10.3866/PKU.WHXB202309027
19. [19]
  Liu Lin , Zemin Sun , Huatian Chen , Lian Zhao , Mingyue Sun , Yitao Yang , Zhensheng Liao , Xinyu Wu , Xinxin Li , Cheng Tang . Recent Advances in Electrocatalytic Two-Electron Water Oxidation for Green H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(4): 2305019-0. doi: 10.3866/PKU.WHXB202305019
20. [20]
  Zhaoyu Wen , Na Han , Yanguang Li . Recent Progress towards the Production of H₂O₂ by Electrochemical Two-Electron Oxygen Reduction Reaction. Acta Physico-Chimica Sinica, 2024, 40(2): 2304001-0. doi: 10.3866/PKU.WHXB202304001

Get Citation

PDF

XML

Metrics

PDF Downloads(1008)
Abstract views(1163)
HTML views(71)

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

A Density Functional Theory Study of HF Adsorption on the α-AlF3(0001) Surface

Metrics

通讯作者: 陈斌, bchen63@163.com

A Density Functional Theory Study of HF Adsorption on the α-AlF₃(0001) Surface