Citation: NING Hua, TAO Xiang-Ming, WANG Mang-Mang, CAI Jian-Qiu, TAN Ming-Qiu. Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface[J]. Acta Physico-Chimica Sinica, ;2010, 26(08): 2267-2273. doi: 10.3866/PKU.WHXB20100828 shu

Density Functional Theory Study on Hydrogen Adsorption on Be(0001) Surface

1.
Department of Physics, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 14 January 2010
Available Online: 28 June 2010
Fund Project: 浙江省教育厅科研项目(Y200804278) (Y200804278)长江学者和创新团队发展计划(IRT0754)资助 (IRT0754)

We report on density functional theory (DFT) total-energy calculations within the generalized gradient approximation for the adsorption of hydrogen onto Be(0001) surface. To investigate the atomic geometries and stability with different hydrogen coverages for this system, we changed the atomic hydrogen coverage from 0.06 to 1.33 monolayer (ML) using various surface supercell geometries. The calculations showed that the adsorption sites have a strong dependence on hydrogen coverage. The adsorbates mainly occupied fcc and hcp hollow sites below 0.67 ML. At 0.78 ML the hydrogen atoms were adsorbed on hollow and bridge sites while for the higher coverage range (ca 0.89-1.00 ML) the hydrogen atoms were adsorbed onto the tilted bridge sites, i.e., a bridge site with a small deviation towards the hollow position. From 1.11 to 1.33 ML, the adsorbed hydrogen atoms were located at hcp and bridge sites, and some Be surface atoms were expanded. All these adsorption configurations were found to be energetically favorable with a H₂ reference point fixed on H2 molecule. Further total-energy calculations based on a p(3×3) geometry did not revealed any stable or energetically favorable adsorption geometry versus the H2 molecule beyond a hydrogen coverage of 1.33 ML.
- Density functional theory,
- Be(0001) surface,
- Hydrogen adsorption,
- Adsorption energy
1. [1]
  
  [1]. Biswas, R.; Hamann, D. R. Phys. Rev. Lett., 1986, 56: 2291
2. [2]
  [2]. Mattsson, T. R.; Wahnstrom, G.; Bengtsson, L.; Hammer, B. Phys. Rev. B, 1997, 56: 2258
3. [3]
  [3]. Bhatia, B.; Sholl, D. S. J. Chem. Phys., 2005, 122: 204707
4. [4]
  [4]. Ledentu, V.; Dong, W.; Sautet, P.; Kresse, G.; Hafner, J. Phys. Rev. B, 1998, 57: 12482
5. [5]
  [5]. Dong, W.; Kresse, G.; Furthmüller, J.; Hafner, J. Phys. Rev. B, 1996, 54: 2157
6. [6]
  [6]. Chou, M. Y.; Chelikowsky, J. R. Phys. Rev. B, 1987, 59: 1737
7. [7]
  [7]. Abramov, E.; Riehm, M. P.; Thompson, D. A.; Smelter, W. W. J. Nucl. Mater., 1990, 175: 9
8. [8]
  [8]. Vajeeson, P.; Ravindran, P.; Kjekshus, A.; Fjellvag, H. Appl. Phys. Lett., 2004, 84: 34
9. [9]
  [9]. Marino, M. M.; Ermler, W. C.; Tompa, G. S.; Seidl, M. Surf. Sci., 1989, 208: 189
10. [10]
  [10]. Ray, K. B.; Hannon, J. B.; Plummer, E. W. Chem. Phys. Lett., 1990, 171: 469
11. [11]
  [11]. Doerner, R. P. J. Nucl. Mater., 2007, 363: 32
12. [12]
  [12]. Reinelt, M.; Linsmeier, C. Phys. Scr., 2007, 128: 111
13. [13]
  [13]. Yu, R.; Lam, P. K. Phys. Rev. B, 1989, 39: 5035
14. [14]
  [14]. Hedin, L.; Lundqvist, B. I. J. Phys. C, 1971, 4: 2064
15. [15]
  [15]. Marino, M. M.; Ermler, W. C. J. Chem. Phys., 1991, 94: 8021
16. [16]
  [16]. Stumpf, R.; Feibelman, P. J. Phys. Rev. B, 1995, 51: 13748
17. [17]
  [17]. Feibelman, P. J. Phys. Rev. B, 1993, 48: 11270
18. [18]
  [18]. Stumpf, R. Phys. Rev. B, 1996, 53: 4253
19. [19]
  [19]. Allouche, A. Phys. Rev. B, 2008, 78: 085429
20. [20]
  [20]. Kresse, G.; Furthermüller, J. Comput. Mater. Sci., 1996, 6:15
21. [21]
  [21]. Kresse, G.; Furthermüller, J. Phys. Rev. B, 1996, 55: 11169
22. [22]
  [22]. Vanderbilt, D. Phys. Rev. B, 1990, 41: 7892
23. [23]
  [23]. Bl?觟chl, P. E. Phys. Rev. B, 1994, 50: 17953
24. [24]
  [24]. Perdew, J. P.; Burke, K.; Ernzerhorf, M. Phys. Rev. Lett., 1996, 77: 3865
25. [25]
  [25]. Perdew, J. P.; Burke, K.; Ernzerhorf, M. Phys. Rev. Lett., 1997, 78: 1396
26. [26]
  [26]. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B, 1976, 13: 5188
27. [27]
  [27]. Payne, M. C.; Teter, M. O.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys., 1992, 64: 1045
28. [28]
  [28]. Davis, H.; Hannon, J.; Ray, K.; Plummer, E. W. Phys. Rev. Lett., 1992, 68: 2632
29. [29]
  [29]. Feibelman, P. J. Phys. Rev. B, 1992, 46: 2532
30. [30]
  [30]. Antonelli, A.; Khanana, S. N.; Jena, P. Surf. Sci., 1993, 289: L614
31. [31]
  [31]. Pohl, K.; Cho, J. H.; Terakura, K.; Scheffler, M.; Plummer, E. W. Phys. Rev. Lett., 1998, 80: 2853
32. [32]
  [32]. Holzwarth, N. A. W.; Zeng, Y. Phys. Rev. B, 1995, 51: 13653
33. [33]
  [33]. Song, H. Z.; Zhang, P.; Zhao, X. G. Acta Phys. Sin., 2007, 56(1):465. [宋红州, 张平, 赵宪庚. 物理学报, 2007, 56(1): 465]
34. [34]
  [34]. Bernath, P. F.; Shayesteh, A.; Tereszchuk, K.; Colin, R. Science, 2002, 297:132
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]
  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
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]
  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
5. [5]
  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
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]
  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
8. [8]
  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
9. [9]
  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
10. [10]
  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
11. [11]
  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
12. [12]
  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
13. [13]
  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
14. [14]
  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
15. [15]
  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
16. [16]
  Xueqi Yang , Juntao Zhao , Jiawei Ye , Desen Zhou , Tingmin Di , Jun Zhang . 调节NNU-55(Fe)的d带中心以增强CO₂吸附和光催化活性. Acta Physico-Chimica Sinica, 2025, 41(7): 100074-. doi: 10.1016/j.actphy.2025.100074
17. [17]
  Jianan Zhang , Mengzhen Xu , Jiamin Liu , Yufei He . 面向“双碳”目标的脱氯吸附剂开发研究型综合实验设计. University Chemistry, 2025, 40(6): 248-255. doi: 10.12461/PKU.DXHX202408068
18. [18]
  Honglian Liang , Xiaozhe Kuang , Fuping Wang , Yu Chen . Exploration and Practice of Integrating Ideological and Political Education into Physical Chemistry: a Case on Surface Tension and Gibbs Free Energy. University Chemistry, 2024, 39(10): 433-440. doi: 10.12461/PKU.DXHX202405073
19. [19]
  Qiqi Li , Su Zhang , Yuting Jiang , Linna Zhu , Nannan Guo , Jing Zhang , Yutong Li , Tong Wei , Zhuangjun Fan . 前驱体机械压实制备高密度活性炭及其致密电容储能性能. Acta Physico-Chimica Sinica, 2025, 41(3): 2406009-. doi: 10.3866/PKU.WHXB202406009
20. [20]
  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

Get Citation

PDF

XML

Metrics

PDF Downloads(1188)
Abstract views(3499)
HTML views(36)

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