Controlling selectivity of catalysts through the interaction of cobalt with promotors: Using computational modelling

通过钴与促进剂的相互作用控制催化剂的选择性：使用计算模型

• 批准号: 2730879
• 金额: --
• 依托单位: CARDIFF UNIVERSITY
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2730879
• 关键词: Controlling; selectivity; catalysts; through; interaction

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years. Fischer-Tropsch (FT) is one such technology, with emergent application in the conversion of waste into ultra clean fuels, leading to approximately 80% emission reductions over landfill. Over several years, an understanding of the Co-based FT catalyst has been developed, and the role of promotional additives has proven critical during synthesis, catalyst treatment, and FT synthesis; however, knowledge of how these promoters affect the chemistry remain poorly understood, with most progression to-date based on observation and hypothesis. Using state-of-the-art molecular modelling, this project aims to elucidate exactly how these additives impact catalyst formation and the subsequent application in FT synthesis, providing foundations to make more robust, sustainable and efficient catalysts. The project will use a multiscale combination of first-principles density functional theory (DFT) and microkinetic simulations to investigate the chemistry of interest (interaction of Co and promoters with catalyst support; phases stability of CoOx/MOx during pre-catalyst reduction; selectivity of reaction products with changing Co catalyst structure)

实现净零排放需要在未来几年开发和实现多种技术。费托 (FT) 技术就是其中一项技术，它在将废物转化为超清洁燃料方面得到了新兴应用，与垃圾填埋场相比，排放量减少了约 80%。多年来，人们对钴基 FT 催化剂有了一定的了解，并且事实证明促进添加剂在合成、催化剂处理和 FT 合成过程中的作用至关重要；然而，人们对这些启动子如何影响化学反应的了解仍然知之甚少，迄今为止大多数进展都是基于观察和假设。该项目旨在利用最先进的分子模型，准确阐明这些添加剂如何影响催化剂的形成以及随后在费托合成中的应用，为制造更稳健、可持续和高效的催化剂提供基础。该项目将采用第一原理密度泛函理论 (DFT) 和微动力学模拟的多尺度组合来研究感兴趣的化学（Co 和促进剂与催化剂载体的相互作用；催化剂前还原过程中 CoOx/MOx 的相稳定性；改变Co催化剂结构的反应产物）