Citation: WANG Qing-Gao, SHANG Jia-Xiang. Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface[J]. Acta Physico-Chimica Sinica, ;2013, 29(02): 365-370. doi: 10.3866/PKU.WHXB201211144 shu

Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface

1.
School of Materials Science and Engineering, Beihang University, Beijing 100191, P. R. China

Received Date: 20 September 2012
Available Online: 14 November 2012
Fund Project: 国家自然科学基金(51071011)资助项目 (51071011)

The effects of oxygen atom coverage on the dissociation of O₂ molecules at the Nb(110) surface were investigated using density functional theory (DFT) methods. The dissociation of O₂ molecules is facile at low O coverages [Θ≤0.50 monolayer (ML)] because of the strong electronic interaction between O₂ molecules and the Nb substrate. At a coverage of 0.75 ML, O₂ molecules next to unoccupied distorted four-fold (H_4d) sites only dissociate with severe lattice distortions. However, the inward diffusion of O atoms is the rate limiting step for the dissociation of O₂ molecules after adsorption of 1.00 ML O atoms. Overall, our theoretical study provides a rationale for the experimental result that the dissociation of O₂ molecules decreases markedly after rapid adsorption of 1.00 ML O atoms on the low index Nb surfaces.
- Density functional theory,
- O atom,
- O₂ molecule,
- Nb(110) surface
1. [1]
  
  (1) Halbritter, J. Appl. Phys. A 1987, 43, 1. doi: 10.1007/BF00615201
2. [2]
  (2) Farrell, H. H.; Strongin, M. Surf. Sci. 1973, 38, 18. doi: 10.1016/0039-6028(73)90271-9
3. [3]
  (3) Shirakashi, J. I.; Matsumoto, K.; Miura, N.; Konagai, M.J. Appl. Phys. 1998, 83, 5567. doi: 10.1063/1.367392
4. [4]
  (4) Shirakashi, J. I.; Matsumoto, K.; Miura, N.; Konagai, M. Appl. Phys. Lett. 1998, 72, 1893. doi: 10.1063/1.121218
5. [5]
  (5) Dacc, A.; Gemme, G.; Mattera, L.; Parodi, R. Appl. Surf. Sci.1998, 126, 219. doi: 10.1016/S0169-4332(97)00790-3
6. [6]
  (6) Farrell, H. H.; Isaacs, H. S.; Strongin, M. Surf. Sci. 1973, 38, 31.doi: 10.1016/0039-6028(73)90272-0
7. [7]
  (7) Franchy, R.; Bartke, T. U.; Gassmann, P. Surf. Sci. 1996, 366, 60.doi: 10.1016/0039-6028(96)00781-9
8. [8]
  (8) Pantel, R.; Bujor, M.; Bardolle, J. Surf. Sci. 1977, 62, 589. doi: 10.1016/0039-6028(77)90103-0
9. [9]
  (9) Sun, B.; Zhang, P.;Wang, Z.; Duan, S.; Zhao, X. G.; Ma, X.;Xue, Q. K. Phys. Rev. B 2008, 78, 035421. doi: 10.1103/PhysRevB.78.035421
10. [10]
  (10) Fang, C. H.; Shang, J. X.; Liu, Z. H. Acta Phys. Sin. 2012, 61,047101. [房彩红, 尚家香, 刘增辉. 物理学报, 2012, 61,047101.]
11. [11]
  (11) Wang, Q. G.; Shang, J. X. J. Phys.: Condes. Matter 2012, 24,225005. doi: 10.1088/0953-8984/24/22/225005
12. [12]
  (12) Honkala, K.; Laasonen, K. Phys. Rev. Lett. 2000, 84, 705. doi: 10.1103/PhysRevLett.84.705
13. [13]
  (13) Yang, Z. X.; Yu, X. H.; Ma, D.W. Acta Phys. -Chim. Sin. 2009,25, 2329. [杨宗献, 于小虎, 马东伟. 物理化学学报, 2009,25, 2329.] doi: 10.3866/PKU.WHXB20091034
14. [14]
  (14) Kresse, G.; Furthmüller, J. Comp. Mater. Sci. 1996, 6, 15.doi: 10.1016/0927-0256(96)00008-0
15. [15]
  (15) Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
16. [16]
  (16) Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115. doi: 10.1103/PhysRevB.48.13115
17. [17]
  (17) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.;Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992,46, 6671. doi: 10.1103/PhysRevB.46.6671
18. [18]
  (18) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1998,80, 891. doi: 10.1103/PhysRevLett.80.891
19. [19]
  (19) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi: 10.1103/PhysRevLett.77.3865
20. [20]
  (20) Blochl, P. E. Phys. Rev. B 1994, 50, 17953. doi: 10.1103/PhysRevB.50.17953
21. [21]
  (21) Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
22. [22]
  (22) Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys.2000, 113, 9901. doi: 10.1063/1.1329672
23. [23]
  (23) Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978.doi: 10.1063/1.1323224
24. [24]
  (24) Nolan, P. D.; Wheeler, M. C.; Davis, J. E.; Mullins, C. B.Accounts Chem. Res. 1998, 31, 798. doi: 10.1021/ar960278p
25. [25]
  (25) Hu, Z. P.; Li, Y. P.; Ji, M. R.;Wu, J. X. Solid State Commun.1989, 71, 849. doi: 10.1016/0038-1098(89)90210-X
26. [26]
  (26) Wang, Y.;Wei, X.; Tian, Z.; Cao, Y.; Zhai, R.; Ushikubo, T.;Sato, K.; Zhuang, S. Surf. Sci. 1997, 372, L285.
27. [27]
  (27) Dawson, P. H.;Wing, C. T. Surf. Sci. 1979, 81, 464. doi: 10.1016/0039-6028(79)90113-4
28. [28]
  (28) Lekka, C. E.; Mehl, M. J.; Bernstein, N.; Papaconstantopoulos,D. A. Phys. Rev. B 2003, 68, 035422. doi: 10.1103/PhysRevB.68.035422
29. [29]
  (29) Kilimis, D. A.; Lekka, C. E. Mat. Sci. Eng. B 2007, 144, 27. doi: 10.1016/j.mseb.2007.07.079
30. [30]
  (30) Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comp. Mater. Sci.2006, 36, 354. doi: 10.1016/j.commatsci.2005.04.010
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]
  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
3. [3]
  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
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  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
9. [9]
  Yang WANG , Xiaoqin ZHENG , Yang LIU , Kai ZHANG , Jiahui KOU , Linbing SUN . Mn single-atom catalysts based on confined space: Fabrication and the electrocatalytic oxygen evolution reaction performance. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2175-2185. doi: 10.11862/CJIC.20240165
10. [10]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102
11. [11]
  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
12. [12]
  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
13. [13]
  Wenliang Wang , Weina Wang , Sufan Wang , Tian Sheng , Tao Zhou , Nan Wei . “Schrödinger Equation – Approximate Models – Core Concepts – Simple Applications”: Constructing a Logical Framework and Knowledge Graph of Atom and Molecule Structures. University Chemistry, 2024, 39(8): 338-343. doi: 10.3866/PKU.DXHX202312084
14. [14]
  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
15. [15]
  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): 100012-. doi: 10.3866/PKU.WHXB202309027
16. [16]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
17. [17]
  Zhiqiang Wang , Yajie Gao , Tianjun Wang , Wei Chen , Zefeng Ren , Xueming Yang , Chuanyao Zhou . Photocatalyzed oxidation of water on oxygen pretreated rutile TiO₂(110). Chinese Chemical Letters, 2025, 36(4): 110602-. doi: 10.1016/j.cclet.2024.110602
18. [18]
  Chaozheng He , Menghui Xi , Chenxu Zhao , Ran Wang , Ling Fu , Jinrong Huo . Highly N₂ dissociation catalyst: Ir(100) and Ir(110) surfaces. Chinese Chemical Letters, 2025, 36(3): 109671-. doi: 10.1016/j.cclet.2024.109671
19. [19]
  Guoxian Zhu , Jing Chen , Rongkai Pan . Enhancing the Teaching Quality of Atomic Structure: Insights and Strategies. University Chemistry, 2024, 39(3): 376-383. doi: 10.3866/PKU.DXHX202305027
20. [20]
  Jin Jia , Shangda Jiang . Is the z Axis Special in Atomic Structure?. University Chemistry, 2024, 39(6): 400-404. doi: 10.12461/PKU.DXHX202403091

Get Citation

PDF

XML

Metrics

PDF Downloads(645)
Abstract views(1095)
HTML views(3)

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

Effects of O Coverage on the Dissociation of O2 Molecules on the Nb(110) Surface

Metrics

通讯作者: 陈斌, bchen63@163.com

Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface