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用于甲转化为甲醇的稳定金属有机框架的计算发现
Husain Adamji1, Aditya Nandy1,2, Ilia Kevlishvili1
1Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States.
Journal of the American Chemical Society
|June 20, 2023
概括
研究人员对金属有机框架 (MOF) 进行了直接甲转化选. 三种基于的MOF显示出高效的甲氧化,需要进一步的催化研究.
科学领域:
- 材料科学
- 催化剂
- 计算化学
背景情况:
- 甲直接部分氧化成甲醇是一个重大挑战.
- 金属有机框架 (MOF) 为催化提供可调节的,隔离的金属位点.
- 很少有合成的MOF被评估为甲转化.
研究的目的:
- 开发高通量虚拟选工作流程,以确定甲转化成甲醇的有希望的MOF.
- 通过计算评估各种实验合成的MOF的催化潜力.
- 确定具有有利于甲化动力学和热力学的特定MOF结构.
主要方法:
- 实验MOF的高通量虚拟选.
- 基反弹机制的密度函数理论 (DFT) 计算.
- 从87个选定的MOF中分析二级建筑单元 (SBU).
- 由于有利的氧介质形成和原子转移 (HAT),重点是 (Mn) MOF.
主要成果:
- 确定了热稳定的MOF,可合成,并具有不和金属位点.
- 由于MOF的多样性,观察到氧化物形成和HAT之间以前已知的缩放关系的破坏.
- 发现了三种含有不和中心的Mn MOF和弱场碳酸联体,表现出有希望的甲-甲醇转化动力学和热力学.
- 能量跨度表明高周转频率的潜力.
结论:
- 开发的选工作流程有效地确定了甲转换的有希望的MOF.
- 基于Mn的特定MOF显示出有效的甲氧化潜力.
- 这些已识别的MOF需要对催化应用进行进一步的实验研究.
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