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基于中间插件延长法对聚对苯二甲酸乙二酯的电子结构及单光子吸收谱的研究
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作者 邓云峰 蔡绍洪 许红斌 《贵州师范学院学报》 2014年第9期16-19,共4页
在杂化密度泛函理论B3LYP精度下,用本实验组参与发展的线性标度电子结构计算方法——中间插件延长法(central insertion scheme),计算聚对苯二甲酸乙二酯的电子结构,得到了它的量子尺寸效应,亦即能量间隙随尺寸的变化;并在此基础上计算... 在杂化密度泛函理论B3LYP精度下,用本实验组参与发展的线性标度电子结构计算方法——中间插件延长法(central insertion scheme),计算聚对苯二甲酸乙二酯的电子结构,得到了它的量子尺寸效应,亦即能量间隙随尺寸的变化;并在此基础上计算了其单光子吸收谱。另外还在包含色散效应(dispersion effect)的密度泛函wB97XD精度下,计算其电子结构和单光子吸收谱。发现在wB97XD精度下,聚对苯二甲酸乙二酯的能量间隙明显增大,从而导致其单光子吸收谱发现明显的变化。另外两种精度下的体系的能量间隙随尺寸变化情况也不相同。这意味着色散效应对研究体系的电子结构和光学性质都有着明显的影响。 展开更多
关键词 聚对苯二甲酸乙二酯 中间插件延长法 电子结构 单光子吸收谱
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Isolation of Pd atoms by Cu for semi-hydrogenation of acetylene: Effects of Cu loading 被引量:4
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作者 Guangxian Pei Xiaoyan Liu +2 位作者 Mengqian Chai Aiqin Wang Tao Zhang 《Chinese Journal of Catalysis》 EI CSCD 北大核心 2017年第9期1540-1548,共9页
Cu‐alloyed Pd single‐atom catalysts exhibit excellent catalytic performance for the semi‐hydrogenation of acetylene;however,the limit of the Cu/Pd atomic ratio for forming the alloyed Pd single‐atom catalyst is am... Cu‐alloyed Pd single‐atom catalysts exhibit excellent catalytic performance for the semi‐hydrogenation of acetylene;however,the limit of the Cu/Pd atomic ratio for forming the alloyed Pd single‐atom catalyst is ambiguous.Herein,silica‐supported Cu-Pd bimetallic catalysts with fixed Pd content and varied Cu loadings were synthesized using an incipient wetness co‐impregnation method.The X‐ray absorption spectroscopy results indicated that Pd formed an alloy with Cu after reduction at250°C and that the Pd atoms were completely isolated by Cu for Cu/Pd atomic ratios≥40/1.Notably,increasing the reduction temperature from250to400°C hardly affected the catalytic performances of the Cu-Pd/SiO2catalysts.This finding can be attributed to the similar chemical environments of Pd demonstrated by the X‐ray absorption spectroscopy results. 展开更多
关键词 Copper PALLADIUM Single‐atom catalyst X‐ray absorption spectroscopy Acetylene hydrogenation Excess ethylene
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