First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene |
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| Authors: | Yuanyuan Sun Li Chen Feiwu Zhang Daoyong Li Hongzhe Pan Jun Ye |
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| Affiliation: | 1. School of Sciences, Lin Yi Normal University, Linyi 276005, PR China;2. Nanochemistry Research Institute, Curtin University of Technology, GPO Box U1987, Perth, WA 6845, Australia;3. School of Materials Science and Engineering, Nanyang University of Technology, Singapore 639798, Singapore;1. School of Physics, Anyang Normal University, Anyang 455000, China;2. Physics and Electronic Engineering College, Nanyang Normal University, Nanyang 473061, China;3. College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China;4. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, China;1. Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran;2. Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran;1. College of Materials and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, PR China;2. Institute of Applied Chemistry, Xinjiang University, Urumqi 830046, PR China;3. Integrated Composites Laboratory, Dan F. Smith Department of Chemical Engineering, Lamar University, Beaumont, TX 77710, USA;1. A V Rzhanov Institute of Semiconductor Physics SB RAS, Novosibirsk, 13 Lavrentiev avenue, 630090, Russia;2. Novosibirsk State University, Novosibirsk, 2 Pirogov street, 630090, Russia |
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| Abstract: | In the search for a high-sensitivity sensor for HF gas, the adsorption of HF molecules on both intrinsic and Al-doped graphene sheets is studied by first-principles calculations. We find that the adsorption mechanisms of HF molecules are different for intrinsic graphene and Al-doped graphene. Al-doped graphene has higher adsorption energy and shorter connecting distance to the HF molecule than intrinsic graphene. The calculated net electron transfers, electronic density difference images and densities of states give evidence that the adsorption of HF molecules on Al-doped graphene is by chemisorption, while there is weak physisorption on intrinsic graphene. Therefore, Al-doped graphene can be expected to have applications as a novel sensor for the detection of HF gas. The HF molecules adsorbed on Al-doped graphene material can be reactivated by applying an external electric field of 0.013 a.u. |
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