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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3+
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Methane to Methanol Conversion Facilitated by Transition-Metal Methyl and Methoxy Units: The Cases of FeCH3+ and FeOCH3+

机译：通过过渡 - 金属甲基和甲氧基单位促进甲烷转化甲烷转化：Fech3 +和FeoCh3 +的病例

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摘要

The conversion of methane to methanol (MTM) catalyzed by FeOCH3+ and FeCH3+ is investigated by means of multireference configuration interaction (MRCI), single-reference coupled clusters (CC), and density functional theory (DFT) approaches. Our dual purpose is the assessment of the applied methodologies and the performance of the proposed catalytic cycle, which involves both of the titled units. The investigated cycle aims to bypass the limitations of metal-oxide catalysts and offers an alternative promising method for efficient MTM transformation. From the technical viewpoint, we found that generally accurate electron correlation treatment is more important than accurately calculated geometries. The combination of optimal DFT geometries with MRCI and CC energetics provides a good compromise between accuracy and efficiency, although there are cases where multireference calculations must be used to obtain correct structures.
机译：通过多引导构型相互作用（MRCI），单参考耦合簇（CC）和密度泛函理论（DFT）方法，研究了FEOCH3 +和FECH3 +催化的甲烷转化为甲醇（MTM）。 我们的双重目的是评估所应用的方法和所提出的催化循环的性能，这涉及两个标题的单位。 研究循环旨在绕过金属氧化物催化剂的局限性，并提供一种用于高效MTM转化的替代有希望的方法。 从技术观点来看，我们发现通常精确的电子相关处理比准确计算的几何形状更重要。 使用MRCI和CC Energics的最佳DFT几何形状的组合在准确性和效率之间提供了良好的折衷，尽管存在必须使用多推导计算来获得正确的结构。

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