This article presents an overview of the current state of the art in the structure determination of microporous carbon-capture materials, as discussed at the recent NIST workshop “Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change”. The continual rise in anthropogenic CO₂ concentration and its effect on climate change call for the implementation of carbon capture technologies to reduce the CO₂ concentration in the atmosphere. Porous solids, including metal–organic frameworks (MOFs), are feasible candidates for gas capture and storage applications. However, determining the structure of these materials represents a significant obstacle in their development into advanced sorbents. The existing difficulties can be overcome by integrating crystallographic methods and theoretical modeling. The workshop gathered experimentalists and theorists from academia, government, and industry to review this field and identify approaches, including collaborative opportunities, required to develop tools for rapid determination of the structures of porous solid sorbents and the effect of structure on the carbon capture performance. We highlight the findings of that workshop, especially in the need for reference materials, standardized procedures and reporting of sorbent activation and adsorption measurements, standardized reporting of theoretical calculations, and round-robin structure determination.

中文翻译：

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整合碳捕获材料的晶体学和计算方法以缓解气候变化


本文概述了微孔碳捕获材料结构测定的最新技术，正如最近的 NIST 研讨会“整合碳捕获材料的晶体学和计算方法以缓解气候变化”中所讨论的那样。人为CO ₂浓度的持续上升及其对气候变化的影响要求实施碳捕获技术来降低大气中的CO ₂浓度。多孔固体，包括金属有机框架（MOF），是气体捕获和储存应用的可行候选者。然而，确定这些材料的结构是它们发展成先进吸附剂的重大障碍。通过整合晶体学方法和理论建模可以克服现有的困难。研讨会聚集了来自学术界、政府和工业界的实验家和理论家，回顾了这一领域，并确定了开发快速确定多孔固体吸附剂结构以及结构对碳捕获性能影响的工具所需的方法，包括合作机会。我们重点介绍该研讨会的研究结果，特别是对参考材料、吸附剂活化和吸附测量的标准化程序和报告、理论计算的标准化报告以及循环结构确定的需求。