Zeinalipour-Yazdi Constantinos D, Hargreaves Justin S J, Laassiri Said, Catlow C Richard A
School of Health, Sport and Bioscience, University of East London, Stratford Campus, Water Lane, London E15 4LZ, UK.
Department of Natural Sciences, Middlesex University, Hendon Campus, The Burroughs, London NW4 4BT, UK.
R Soc Open Sci. 2021 Nov 3;8(11):210952. doi: 10.1098/rsos.210952. eCollection 2021 Nov.
In this review, we present the recent progress in ammonia synthesis research using density functional theory (DFT) calculations on various industrial catalysts, metal nitrides and nano-cluster-supported catalysts. The mechanism of ammonia synthesis on the industrial Fe catalyst is generally accepted to be a . We have recently found, using DFT techniques, that on CoMoN (111) surfaces, an in the synthesis of ammonia can offer a new low-energy pathway that was previously unknown. In particular, we have shown that metal nitrides that are also known to have high activity for ammonia synthesis can readily form nitrogen vacancies which can activate dinitrogen, thereby promoting the associative mechanism. These fundamental studies suggest that a promising route to the discovery of low-temperature ammonia synthesis catalysts will be to identify systems that proceed via the associative mechanism, which is closer to the nitrogen-fixation mechanism occurring in nitrogenases.
在本综述中，我们介绍了利用密度泛函理论（DFT）计算对各种工业催化剂、金属氮化物和纳米团簇负载催化剂进行氨合成研究的最新进展。工业铁催化剂上氨合成的机理通常被认为是一种[此处原文缺失部分内容]。我们最近利用DFT技术发现，在CoMoN(111)表面，氨合成中的一种[此处原文缺失部分内容]可以提供一条以前未知的新的低能量途径。特别是，我们已经表明，已知对氨合成也具有高活性的金属氮化物可以很容易地形成氮空位，这些空位可以激活双氮，从而促进缔合机理。这些基础研究表明，发现低温氨合成催化剂的一条有前景的途径将是识别通过缔合机理进行的体系，该机理更接近固氮酶中发生的固氮机理。
