There is evidence that there is a potential overlap between olefin metathesis and deoxygenation chemistries on molybdenum carbide catalysts. Ketones and aldehydes are known to undergo selective deoxygenation on Mo₂C to form surface alkylidenes, and metal alkylidenes are initiator and propagator sites in olefin metathesis reactions. Moreover, a recent report correlated increased olefin metathesis activity with molybdenum carbide or oxycarbide formation on pre-treatment of a supported molybdenum oxide catalyst in methane. Taken together, these three strands prompt a DFT study of the elementary carbonyl bond scission step of selected aldehydes and ketones to form surface alkylidenes on Mo₂C. This theoretical study is extended to an analysis of previously reported experimental reflectance infrared data for the interaction of cyclopentanone and acetaldehyde with a polycrystalline bulk hexagonal Mo₂C sample.

有证据表明，在碳化钼催化剂上，烯烃复分解与脱氧化学之间可能存在重叠。已知酮和醛在Mo ₂ C上进行选择性脱氧以形成表面亚烷基，而金属亚烷基是烯烃复分解反应中的引发剂和促进剂。此外，最近的报道将在甲烷中负载型氧化钼催化剂的预处理中，烯烃复分解活性的提高与碳化钼或碳氧化物的形成相关。综上所述，这三股链促进了DFT研究选定的醛和酮的基本羰基键断裂步骤，从而在Mo ₂上形成表面亚烷基C.这项理论研究扩展到了以前报道的实验反射红外数据的分析，该数据涉及环戊酮和乙醛与多晶六方Mo ₂ C样品的相互作用。