A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: Effects of modification and inclination of angles |
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| Affiliation: | 1. Bursa Technical University, Faculty of Engineering and Natural Sciences, Department of Mechanical Engineering, Mimar Sinan Campus, Bursa, 16310, Turkey;2. Istanbul Technical University, Energy Institute, Maslak, TR-34469, Istanbul, Turkey;1. Key Laboratory of Low-grade Energy Utilization Technologies and Systems, Chongqing University, Ministry of Education, Chongqing 400044, PR China;2. School of Integrated Circuit Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing, 100191, China;3. College of Mechatronics and Control Engineering, Shenzhen University, Shenzhen, 518060, China;4. College of Computer Science and Software Engineering, Shenzhen University, Shenzhen, 518060, China;5. Institute for Energy Research, Jiangsu University, Zhenjiang 212013, China;1. Department of Chemical Engineering, Kocaeli University, 41001, Kocaeli, Türkiye;2. AYARGEM, Alternative Fuels R&D Center, Kocaeli University, 41001, Kocaeli, Türkiye;1. Gazi University, Department of Energy Systems Engineering, Ankara, Turkey;2. Nişantaşı University, Department of Industrial Engineering, Istanbul, Turkey;1. Bursa Technical University, Smart Grid Lab., Department of Electrical and Electronics Engineering, 16300, Bursa, Turkey;2. TEIAS 2nd Regional Directorate Facility and Control Chief Engineering, Bursa, Turkey;1. Chemical Engineering Department, Atatürk University, Erzurum, 25240, Turkey;2. Nanoscience and Nanoengineering Department, Atatürk University, Erzurum, 25240, Turkey |
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| Abstract: | The adsorption of hydrogen molecule on Pt modified carbon nanocone (CNC) structures was investigated by density functional method. Pt atom was modified by both doping and decorating on the structures with 180⁰, 240⁰ and 300⁰ inclination angles of the CNC. The interactions of the hydrogen molecule on the ring and top sites of these modified structures were explored. Effect of doping and decorating of Pt atom on CNC structures has been also investigated. The adsorption enthalpy and Gibbs free energy values of the structure formed by doping the Pt atom at the ring are −118.4 and −85.3 kJ/mol, respectively. With the increase of the angle of inclination, the hydrogen interaction decreased at the ring and increased at the top. According to the results of this study, it is predicted that CNCs modified with Pt atom can be a promising hydrogen storage material under ambient conditions. |
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| Keywords: | Nanocone DFT Pt atom Hydrogen Adsorption |
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