加氢脱氧
催化作用
化学
选择性
反应性(心理学)
甲苯
密度泛函理论
氢解
氧化还原
空位缺陷
吸附
光化学
无机化学
物理化学
计算化学
有机化学
结晶学
医学
替代医学
病理
作者
Cong Wang,Alexander V. Mironenko,Abhishek Raizada,Tianqi Chen,Xinyu Mao,Ashwin Padmanabhan,Dionisios G. Vlachos,Raymond J. Gorte,John M. Vohs
标识
DOI:10.1021/acscatal.8b01746
摘要
Hydrodeoxygenation (HDO) of m-cresol to produce toluene over carbon-supported Pt and Pt-WOx catalysts was studied. In stark contrast to Pt/C that exhibits only modest selectivity and low stability for this reaction, Pt-WOx/C was found to be unusually active and selective to toluene with greater than 94% selectivity to this product while exhibiting little to no deactivation under a wide range of reaction conditions. Reactivity studies in combination with density functional theory (DFT) calculations for the adsorption and reaction of m-cresol on structurally optimized WOx-decorated Pt(111) structures indicate that the HDO reaction on Pt-WOx/C proceeds via a direct hydrogenolysis of the C–O bond in m-cresol adsorbed on oxygen vacancy (or redox) sites on WOx species. The DFT results also indicate that Pt helps stabilize the WOx film while facilitating oxygen vacancy formation.
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