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Mingxing Ye Yurou Li Zhirong Yang Chang Yao Weixiao Sun Xiangxue Zhang Dr. Wenyao Chen Dr. Gang Qian Prof. Dr. Xuezhi Duan Dr. Yueqiang Cao Prof. Dr. Lina Li Prof. Dr. Xinggui Zhou Prof. Dr. Jing Zhang 《Angewandte Chemie (International ed. in English)》2023,62(19):e202301024
Polyethylene terephthalate (PET) hydrogenolysis can produce benzene, toluene, and xylene (BTX), where the selectivity control is challenging. We report a reaction pathway dictated by the Ru coordination environment by examining the binding geometries of adsorbates on differently coordinated Ru centers and their evolution during PET hydrogenolysis. A BTX yield of 77 % was obtained using a Ru/TiO2 with a Ru coordination number of ca. 5.0 where edge/corner sites are dominant, while more gas and saturated products were formed for Ru/TiO2 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. 相似文献