Home

Citation: CHEN Xin, CHEN Wen-Bin, SHANG Xue-Fu, TAO Xiang-Ming, DAI Jian-Hui, TAN Ming-Qiu. Hydrogen Chemisorption on the Ru(0001) Surface[J]. Acta Physico-Chimica Sinica, ;2007, 23(06): 861-866. doi: 10.3866/PKU.WHXB20070613 shu

Hydrogen Chemisorption on the Ru(0001) Surface

1.

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

Received Date: 29 November 2006
Available Online: 26 April 2007

The influence of hydrogen contamination on the atomic geometry of Ru(0001) surface was studied by using the density-functional theory and the projector-augmented wave (PAW) method. Based on the optimized structural parameters of hcp Ru from the PAWtotal energy calculation, the surface relaxation, surface energy, and work function of clean Ru(0001) surface were calculated in the same way. The adsorption geometries and total energies of several coverages of hydrogen on Ru(0001) surface including p(1×1), p(1×2), (3^(1/2)×3^(1/2))R30°, and p(2×2), were studied for the hcp and fcc site absorptions combined with the both sites occupation in p(1×1) structure. These results suggested that the Ru(0001) p(1×1)-H geometry had the largest energy gain among all these conformations, so under the condition of low coverage and low H2 pressure, the most possible conformation was p(1×1)-H adsorption. The shrink of Ru(0001) surface with H contamination was -3.7%fromavailable experiments and this work yields -1.11%for hcp and -1.55% for fcc adsorption geometries. It was deduced that the most possible adsorption configuration for a hydrogen contaminated Ru(0001) surface was a mixture of hcp and fcc adsorptions. For a clean Ru(0001) surface the surface contraction was calculated to be near -3.9%, while the experimental measurement predicted -1.9%. This observation implied that even for a“clean”Ru (0001) surface there was still about 13.6%of surface area covered with hydrogen adsorption. These results reflected that the hydrogen contamination could affect the Ru(0001) surface structure dramatically. Furthermore the present study could yield a conclusion naturally that the shrink of the Ru(0001) surface would be reduced with the increase of H atomadsorption below 1.0 ML (monolayer).
- Ru(0001) surface; Hydrogen chemisorption; Surface contamination
1. [1]
  Ruiqin Feng , Ye Fan , Yun Fang , Yongmei Xia . Strategy for Regulating Surface Protrusion of Gold Nanoflowers and Their Surface-Enhanced Raman Scattering. Acta Physico-Chimica Sinica, 2024, 40(4): 2304020-0. doi: 10.3866/PKU.WHXB202304020
2. [2]
  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
3. [3]
  Zizheng LU , Wanyi SU , Qin SHI , Honghui PAN , Chuanqi ZHAO , Chengfeng HUANG , Jinguo PENG . Surface state behavior of W doped BiVO₄ photoanode for ciprofloxacin degradation. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 591-600. doi: 10.11862/CJIC.20230225
4. [4]
  Xinlong WANG , Zhenguo CHENG , Guo WANG , Xiaokuen ZHANG , Yong XIANG , Xinquan WANG . Enhancement of the fragile interface of high voltage LiCoO₂ by surface gradient permeation of trace amounts of Mg/F. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 571-580. doi: 10.11862/CJIC.20230259
5. [5]
  Zhuomin Zhang , Hanbing Huang , Liangqiu Lin , Jingsong Liu , Gongke Li . Course Construction of Instrumental Analysis Experiment: Surface-Enhanced Raman Spectroscopy for Rapid Detection of Edible Pigments. University Chemistry, 2024, 39(2): 133-139. doi: 10.3866/PKU.DXHX202308034
6. [6]
  Yukai Jiang , Yihan Wang , Yunkai Zhang , Yunping Wei , Ying Ma , Na Du . Characterization and Phase Diagram of Surfactant Lyotropic Liquid Crystal. University Chemistry, 2024, 39(4): 114-118. doi: 10.3866/PKU.DXHX202309033
7. [7]
  Lan Ma , Cailu He , Ziqi Liu , Yaohan Yang , Qingxia Ming , Xue Luo , Tianfeng He , Liyun Zhang . Magical Surface Chemistry: Fabrication and Application of Oil-Water Separation Membranes. University Chemistry, 2024, 39(5): 218-227. doi: 10.3866/PKU.DXHX202311046
8. [8]
  Ruilin Han , Xiaoqi Yan . Comparison of Multiple Function Methods for Fitting Surface Tension and Concentration Curves. University Chemistry, 2024, 39(7): 381-385. doi: 10.3866/PKU.DXHX202311023
9. [9]
  Yongjie ZHANG , Bintong HUANG , Yueming ZHAI . Research progress of formation mechanism and characterization techniques of protein corona on the surface of nanoparticles. Chinese Journal of Inorganic Chemistry, 2024, 40(12): 2318-2334. doi: 10.11862/CJIC.20240247
10. [10]
  Xia Shu , Longtian Sima , Jiali Wang , Jiacheng Chu , Xieyidai·Yusunjiang , Mubareke·Maimaitijiang , Yingwei Lu , Yan Wang . Analysis of the Report Generated by the QuadraSorb evo BET Surface Area Analyzer. University Chemistry, 2025, 40(5): 391-400. doi: 10.12461/PKU.DXHX202411013
11. [11]
  Ruizhi Duan , Xiaomei Wang , Panwang Zhou , Yang Liu , Can Li . The role of hydroxyl species in the alkaline hydrogen evolution reaction over transition metal surfaces. Acta Physico-Chimica Sinica, 2025, 41(9): 100111-0. doi: 10.1016/j.actphy.2025.100111
12. [12]
  Xue Wu , Yupeng Liu , Bingzhe Wang , Lingyun Li , Zhenjian Li , Qingcheng Wang , Quansheng Cheng , Guichuan Xing , Songnan Qu . Rationally assembling different surface functionalized carbon dots for enhanced near-infrared tumor photothermal therapy. Acta Physico-Chimica Sinica, 2025, 41(9): 100109-0. doi: 10.1016/j.actphy.2025.100109
13. [13]
  Junjian Wang , Qingquan Yu , Shunyao Liu , Yuke Chen , Xiaoyu Liu , Guodong Li , Xiaoyan Liu , Hong Liu , Weijia Zhou . Laser-Induced Carbonization of Hydroxyapatite Sandwich Paper for Inkless Printing. Acta Physico-Chimica Sinica, 2024, 40(4): 2304024-0. doi: 10.3866/PKU.WHXB202304024
14. [14]
  Weihan Zhang , Menglu Wang , Ankang Jia , Wei Deng , Shuxing Bai . Surface Sulfur Species Influence Hydrogenation Performance of Palladium-Sulfur Nanosheets. Acta Physico-Chimica Sinica, 2024, 40(11): 2309043-0. doi: 10.3866/PKU.WHXB202309043
15. [15]
  Zhaomei LIU , Wenshi ZHONG , Jiaxin LI , Gengshen HU . Preparation of nitrogen-doped porous carbons with ultra-high surface areas for high-performance supercapacitors. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 677-685. doi: 10.11862/CJIC.20230404
16. [16]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
17. [17]
  Yuhui Yang , Jintian Luo , Biao Zuo . A Teaching Approach to Polymer Surface and Interface in Undergraduate Polymer Physics Courses. University Chemistry, 2025, 40(4): 126-130. doi: 10.12461/PKU.DXHX202408056
18. [18]
  Minghui Wu , Markus Mühlinghaus , Xuechao Li , Chaojie Xu , Qiang Chen , Haiming Zhang , Klaus Müllen , Lifeng Chi . On-Surface Synthesis of Chevron-Shaped Conjugated Ladder Polymers Consisting of Benzo[a]azulene Units. Acta Physico-Chimica Sinica, 2024, 40(8): 2307024-0. doi: 10.3866/PKU.WHXB202307024
19. [19]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d-Band Center Regulated O₂ Adsorption on Transition Metal Single Atoms Loaded COF: A DFT Study. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-0. doi: 10.3866/PKU.WHXB202407013
20. [20]
  Xinyu ZENG , Guhua TANG , Jianming OUYANG . Inhibitory effect of Desmodium styracifolium polysaccharides with different content of carboxyl groups on the growth, aggregation and cell adhesion of calcium oxalate crystals. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1563-1576. doi: 10.11862/CJIC.20230374

Get Citation

PDF

XML

Metrics

PDF Downloads(3025)
Abstract views(3635)
HTML views(5)

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

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return