Interaction of –CClx (x=1–3) with Ru2 and RuSn dimers: a density functional study |
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| Institution: | 1. School of the Environment, Donghua University, Shanghai 201620, China;2. Key Laboratory of Jiangsu Province for Chemical Pollution Control and Resources Reuse, School of Environmental & Biological Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;1. School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009, China;2. College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;1. Department of Environmental Engineering, Yonsei University, 1 Yonseidae-gil, Wonju, Gangwon 220-710, South Korea;2. School of Chemical Engineering, Sungkyunkwan University (SKKU), Suwon, Gyeonggi 440-746, South Korea;1. School of Chemistry and Chemical Engineering/Key Laboratory for Green Processing of Chemical Engineering of Xinjiang Bingtuan, Shihezi University, Shihezi, 832000, PR China;2. School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, PR China;3. Jiangsu Key Laboratory of Micro and Nano Heat Fluid Flow Technology and Energy Application, College of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou, 215009, PR China |
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| Abstract: | Density functional calculation were performed on the Ru2 and RuSn metal dimers and the species formed from their interaction with –CClx (x=1–3) fragments. The importance of these fragments in the hydrodechlorination of carbon tetrachloride has been motivated this study aiming to contribute to understand the effect of the tin in the performance of the noble metals based catalysts. We have observed that the carbon tetrachloride does not form a precursor with the metal dimers. The CCl4 readily dissociates forming adsorbed chlorine and –CCl3 complexes. The chlorine atoms prefer to adsorb on the bridge sites and the RuSn–Cl binding energy is about 5 kcal mol−1 larger than the Ru2–Cl binding energy. The Ru2–CClx (x=1–3) binding energies are larger than the respective RuSn–CClx (x=1–3) binding energies. However, the reaction energy of the dechlorination of CCl4 leading to adsorbed –CClx (x=1–3) and chlorine is thermodynamically more favorable for RuSn than the Ru2. The differences between Ru2 and RuSn systems have been discussed based on the different interaction mechanism due to the presence of the tin center and its affinity for the chlorine atoms. |
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