【摘 要】
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The reactive adsorption behavior of thiophene on the reduced Ni/ZnO sample was investigated by a combination of theoretical and experimental study.It is widely
【机 构】
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Sinopec Research Institute of Petroleum Processing (RIPP),Beijing,100083 China
论文部分内容阅读
The reactive adsorption behavior of thiophene on the reduced Ni/ZnO sample was investigated by a combination of theoretical and experimental study.It is widely accepted that Ni is responsible for the sulfur-removal of thiophene to release S-free hydrocarbons.Such surface reaction was simulated by DFT method.It is demonstrated that thiophene is mainly adsorbed as π-complexation mode over metallic Ni.During desulfurization,the S-Ni bond is formed and the C-S bond is thus split without pre-hydrogenation,resulting in the formation of Ni3S2 phase and S-free C4 olefin which can be further saturated in the presence of H2.The S-transfer between Ni3S2 and ZnO was monitored by in-situ XRD and STEM with EDS mapping.Two essential features were identified for efficient S-transfer,namely,1) the H2 atmosphere,and 2) the two phases are presented with close contact.Based on the acquired information,a general scenario of sulfur trail has been proposed for the desulfurization of thiophene on Ni/ZnO.
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