氢解
化学
催化作用
钌
甲苯
苯
选择性
光化学
密度泛函理论
吸附
无机化学
有机化学
计算化学
作者
Mingxing Ye,Yurou Li,Zhirong Yang,Chang Yao,Weixiao Sun,Xiangxue Zhang,Wenyao Chen,Gang Qian,Xuezhi Duan,Yueqiang Cao,Lina Li,Xinggui Zhou,Jing Zhang
出处
期刊:Angewandte Chemie
[Wiley]
日期:2023-03-13
卷期号:62 (19): e202301024-e202301024
被引量:71
标识
DOI:10.1002/anie.202301024
摘要
containing primarily terrace sites. Density functional theory and isotopic labelling revealed that under-coordinated Ru edge sites favor "upright" adsorption of aromatic adsorbates while well-coordinated Ru sites favor "flat-lying" adsorption, where the former mitigates ring hydrogenation and opening. This study demonstrates that reaction pathways can be directed through controlled reactant/intermediate binding via tuning of the Ru coordination environment for efficient conversion of PET to BTX.
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