Molybdenum‐oxide (MoO₃) is a promising catalyst candidate for hydrodeoxygenation (HDO) of pyrolysis vapor or liquefaction products to renewable fuels or value‐added chemicals. Density functional theory is used to study the mechanism and active site requirements for HDO of furan over the MoO₃(010) facet and contrast our results with prior work on hydrodesulfurization (HDS) of thiophene over MoS₂ model catalysts. The potential energy diagram for HDO over a realistically terminated MoO₃(010) surface facet reveals that the elementary reaction steps for deoxygenation are facile, but the formation of oxygen‐vacancies is slow and endothermic. In general, HDO over MoO₃ and HDS over MoS₂ exhibit mechanistic similarities, which suggests that knowledge transfer from the mature HDS system to the emerging field of HDO catalysis is possible. For example, transition metal promotion of MoO₃ resulted in an improvement of the kinetics and thermodynamics of oxygen vacancy formation, similar to Co and Ni promotion of MoS₂. © 2018 American Institute of Chemical Engineers AIChE J, 64: 3121–3133, 2018

中文翻译：

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以往的经验：催化剂设计原理可在加氢脱硫和脱氧之间转换吗？

氧化钼（MoO ₃）是将热解蒸气或液化产品加氢为可再生燃料或增值化学品的加氢脱氧（HDO）的有希望的催化剂。密度泛函理论用于研究在MoO ₃（010）面上呋喃的HDO的机理和活性位点的要求，并将我们的结果与以前在MoS ₂模型催化剂上对噻吩进行加氢脱硫（HDS）的工作进行对比。在实际终止的MoO ₃（010）表面上的HDO势能图表明，脱氧的基本反应步骤很容易，但氧空位的形成缓慢且吸热。通常，基于MoO _3的HDO和基于MoS _2的HDS表现出机理上的相似性，这表明从成熟的HDS系统到新兴的HDO催化领域的知识转移是可能的。例如，过渡金属对MoO _3的促进导致氧空位形成的动力学和热力学的改善，类似于Co和Ni对MoS _2的促进。©2018美国化学工程师学会AIChE J，64：3121–3133，2018