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Mechanistic insights into hydrodeoxygenation of phenol on bimetallic phosphide catalysts

机译：机械的见解hydrodeoxygenation苯酚在双金属磷化物催化剂

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摘要

Catalytic hydrodeoxygenation (HDO) of phenolics is a necessary step for upgrading bio-oils to transportation fuels. Bimetallic catalysts offer the potential of increased activities and selectivities for desired products. Adding non-metallic elements, such as phosphorous, allows for charge distribution between the metal and nonmetal atoms, which improves Lewis acid character of catalytic surfaces. This work utilizes experimental and density functional theory (DFT) based calculations to identify potential C-O bond cleavage pathways and product selectivities for HDO reactions on FeMoP, RuMoP, and NiMoP catalysts. Our work demonstrates that FeMoP catalyst favors direct deoxygenation pathway due to a lower activation energy barrier for C-O bond cleavage whereas RuMoP and NiMoP catalysts promote ring hydrogenation first, followed by the cleavage of C-O bond. The Bader charge analysis indicates that for these catalytic systems Mo delta+ site bears a large positive charge which acts as a Lewis acid site for HDO reactions. Overall, we find that trends in the experimental product selectivities are in good agreement with that predicted with DFT calculations.
机译：酚醛树脂的催化hydrodeoxygenation (HDO)一个必要的步骤升级生物运输燃料。活动和增加的潜力所需产品的选择性。非金属元素,如磷、允许金属之间的电荷分布和非金属原子,这提高了路易斯酸的催化表面。利用实验和密度泛函基础理论(DFT)计算确定潜在的切断债券乳沟通路和产品对于FeMoP HDO反应,选择性RuMoP,和NiMoP催化剂。FeMoP支持直接脱氧催化剂途径由于较低的活化能障碍切断债券解理而RuMoP和NiMoP促进环加氢催化剂,其次是切断债券的乳沟。分析表明,这些收费熊大催化系统莫δ+网站正电荷充当路易斯酸HDO反应。在实验产品的选择性良好的协议与DFT进行预测计算。

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