首页 | 本学科首页   官方微博 | 高级检索  
     


Potassium influence in the adsorption of hydrogen on graphene: A density functional theory study
Authors:A. Tapia  C. Acosta  R.A. Medina-Esquivel  G. Canto
Affiliation:1. Facultad de Ingeniería, Universidad Autónoma de Yucatán. C.P. 97310., Av. Industrias no Contaminantes por Periférico Norte, Apdo. Postal 150 Cordemex, Mérida, Yucatán, Mexico;2. Centro de Investigación en Corrosión, Universidad Autónoma de Campeche, C.P. 24039., Av. Agustín Melgar s/n, Col. Buenavista, San Francisco de Campeche, Campeche, Mexico;1. Department of Mechanical and Manufacturing Engineering, University of Cyprus, 1678 Nicosia, Cyprus;2. Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, 8700 Leoben, Austria;3. National Center for Scientific Research Demokritos, Agia Paraskevi Attikis, 15310 Athens, Greece;4. Department of Aerospace Engineering, Khalifa University of Science, Technology and Research, Abu Dhabi, United Arab Emirates;5. Department of Mechanical Engineering, Khalifa University of Science, Technology and Research, Abu Dhabi, United Arab Emirates;1. Student, Department of Mechanical Engineering, University of Petroleum & Energy Studies, Bidoli, Via PremNager Dehradun, Pin-248007, India;2. Department of Physics, College of Engineering Studies, University of Petroleum & Energy Studies, Bhidoli, Via Prem Nagar, Dehradun, Pin-248007, India;1. School of Physics and Electronic Information, Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal Univerisity, Huanggang 438000, PR China;2. Faculty of Physics and Electronic Sciences, Hubei Key Laboratory of Ferro & Piezoelectric Materials and Devices, Hubei University, Wuhan 430062, PR China;1. Department of Chemistry, Texas A&M University, College Station, TX 77842, USA;2. The J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Highway, Baton Rouge, LA 70806, USA;3. Department of Physics, University of Nebraska-Omaha, Omaha, NE 68182-0266, USA;4. State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, PR China;5. National Synchrotron Light Source, Brookhaven National Laboratory, Upton, NY 11973, USA;6. Department of Physics and Astronomy, Nebraska Center for Nanostructures and Materials, University of Nebraska-Lincoln, Lincoln, NE 68588-0111, USA;1. Department of Materials Science and Engineering and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;2. Department of Physics, Xiangtan University, Xiangtan 411105, China
Abstract:The influence of potassium (K) on the hydrogen (H) adsorption on graphene (G) was studied by means of density functional theory with the generalized gradient approximation. The structural parameters, bonding and magnetic properties of one and two H atoms interacting with potassium doped graphene (H–K/G and 2H–K/G) are calculated for different energetically stable configurations. We found a charge transfer from K atom towards G even when the H atom pairs are adsorbed. This behavior is obtained for all the configurations studied here. The binding energy per H atom is greater in the most stable 2H–K/G arrangement than in both H–K/G and H/G systems. The present results suggest that the hydrogen atom binding energy on graphene layer could increase up to 82% due to the pre-adsorption of potassium.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号