The effect of oxygen–oxygen repulsion in the production of water from hydrogen–oxygen reaction on the surface: A computer simulation study |
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| Institution: | 1. Physics Research Division, Pakistan Institute of Nuclear Science & Technology, P.O. Nilore, Islamabad, Pakistan;2. Computer Division, Pakistan Institute of Nuclear Science & Technology, P.O. Nilore, Islamabad, Pakistan;3. Chemistry Department, Gomal University, D.I. Khan, Pakistan;4. Physics Department, Gomal University, D.I. Khan, Pakistan;1. International Advanced Research Centre for Powder Metallurgy and New Materials (ARCI), Chennai 600113, India;2. National Institute for Materials Science, 1-2-1, Sengen, Tsukuba, Ibaraki 305-0047, Japan;1. Department of Mechanical Science and Engineering, Chiba Institute of Technology, 2-17-1 Tsudanuma, Narashino, Chiba 275-0016, Japan;2. Institute for Solid State Physics, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan;1. Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992, Russia;2. Faculty of Materials Science, Moscow State University, Leninskie Gory, House 1, Building 73, GSP-1, Moscow 119991, Russia;3. Department of Petrology, Geological Faculty Moscow State University, Leninskie Gory, Moscow 119992, Russia;4. CNRS, Insitut. Néel, 25 rue des Martyrs BP166 x, F-38042 Grenoble, France;5. Université Grenoble Alpes, Inst. Néel, F-38042 Grenoble, France;6. Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009, China;7. Indian Institute of Technology Madras, Chennai 600 036, India;8. Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal 59082-970, Brazil;1. Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, Moscow 119992, GSP-2, Russia;2. CNRS, Insitut. Néel, 25 rue des Martyrs BP166, F-38042 Grenoble, France;3. Université Grenoble Alpes, Inst. Néel, F-38042 Grenoble, France;4. Indian Institute of Technology Madras, Chennai 600 036, India;5. Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal 59082-970, Brazil |
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| Abstract: | The formation of water from hydrogen–oxygen reaction on a metal surface is of immense importance due to the technological reasons. This reaction has been studied via a thermal mechanism on a Pt single crystal surface where the two molecules, H2 and O2, have been adsorbed dissociatively in atomic form. The reaction takes place between the adsorbed atoms through an intermediate OH radical. We have studied this reaction via a thermal (Langmuir–Hinshelwood mechanism) as well as a non-thermal mechanism (precursor mechanism) by the Monte Carlo computer simulations. In this study, we have applied a novel approach based upon the experimental observations that the dissociated oxygen atoms do not sit next to one another on a catalytic surface. Some interesting results like the shifting of the phase transition points, the broadening of the reaction window width and the elimination of the second-order phase transition in the non-thermal reaction mechanism are obtained by considering various possibilities of the reaction scheme. The phase diagrams as well as the snapshots of the surface covered with the reacting species are presented. |
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