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化学链甲烷氧化偶联界面反应路径和晶格氧传递的分子动力学模拟 被引量:1
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作者 李婉莹 陈良勇 《燃料化学学报(中英文)》 EI CAS CSCD 北大核心 2024年第6期820-830,共11页
本研究采用分子动力学模拟的方法计算八种金属氧化物催化剂-载氧体CL-OCM反应性能,并对性能最优的Mn_(2)O_(3)开展反应时间和颗粒尺寸的研究。结果表明,适当延长反应时间有利于提高C_(2)H_(4)选择性;C/O=1是Mn_(2)O_(3)的理想尺寸。基... 本研究采用分子动力学模拟的方法计算八种金属氧化物催化剂-载氧体CL-OCM反应性能,并对性能最优的Mn_(2)O_(3)开展反应时间和颗粒尺寸的研究。结果表明,适当延长反应时间有利于提高C_(2)H_(4)选择性;C/O=1是Mn_(2)O_(3)的理想尺寸。基于以上结果分析了Mn_(2)O_(3)CL-OCM界面反应路径和晶格氧传递问题,以揭示反应机理。CH_(3)^(*)气相二聚化生成C_(2)H6的是CL-OCM最主要的碳偶联路径。除此之外,还存在两条碳偶联路径,均由CH2^(*)引发。CH_(3)^(*)与OH^(*)表面结合生成甲醇是CL-OCM副反应的先决步骤,抑制甲醇生成是提高CL-OCM反应C_(2)选择性的关键。晶格氧存在转化,表面晶格氧是甲烷活化的活性氧。晶格氧数量差异及体相晶格氧迁移阻力差异是导致CH_(4)转化率和C_(2)选择性不同的主要原因。该研究为CL-OCM催化剂-载氧体的机理探究提供新的方法。 展开更多
关键词 化学链甲烷化偶联 催化剂-载氧体 分子动力学模拟 界面反应 晶格
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TiO2 preparation by improved homogeneous precipitation and application in SCR catalyst 被引量:3
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作者 YAO Jie 《Journal of Central South University》 SCIE EI CAS CSCD 2016年第9期2139-2145,共7页
Ultrasonic treatment and hydrothermal method were applied in the traditional homogeneous precipitation for nano-TiO_2 preparation, which was used as carrier material for the production of honeycomb selective catalytic... Ultrasonic treatment and hydrothermal method were applied in the traditional homogeneous precipitation for nano-TiO_2 preparation, which was used as carrier material for the production of honeycomb selective catalytic reduction(SCR) catalyst. The influence rules of the two improved methods on characterization of TiO_2 samples, denitration activity and mechanical strength of honeycomb SCR catalyst samples were mainly focused on. The results indicate that the specific surface area, particle size and uniformity of TiO_2 samples are significantly improved by both of the ultrasonic and hydrothermal treatments compared with the traditional homogeneous precipitation. Also, the denitration activities of catalyst samples are enhanced by the two improved methods(the NO_x reduction ratio increases from 88.89% to 95.45% by ultrasonic homogeneous precipitation process, and to 94.12% by hydrothermal homogeneous precipitation process). On the other hand, because of good spherical shape and high particle distribution of TiO_2 sample from hydrothermal homogeneous precipitation process, the corresponding honeycomb catalyst samples get the best mechanical strength, which is even higher than that of the reference sample from commercial nano-TiO_2. So, it is concluded that the hydrothermal homogeneous precipitation can be a feasible and effective preparation method of TiO_2 carrier for the honeycomb SCR catalyst production. 展开更多
关键词 NANO-TIO2 honeycomb SCR catalyst homogeneous precipitation ultrasonic treatment hydrothermal method
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