Discovering high-performance metal-organic frameworks (MOFs) with open metal sites has become an increasingly hot research topic in the field of safe storage and transportation of acetylene. Following the concept of Materials Genomics proposed recently, a database of 502 experimental MOFs was built by searching the structures deposited in the CSD with the dicopper paddle-wheel node Cu₂(COO)₄ as the characteristic materials gene. On the basis of the developed ab initio force field, a high-throughput computational screening was conducted to examine the property-performance relationships of MOFs containing Cu-OMS for C₂H₂ storage at ambient conditions. The optimal ranges of the structural and energetic features for the design of such MOFs were suggested. From our computational screening, three potentially promising MOFs were identified which exhibit a performance outperforming those MOFs reported experimentally so far with record high gravimetric C₂H₂ uptakes, both in the total and deliverable adsorption capacities. © 2017 American Institute of Chemical Engineers AIChE J, 2017

中文翻译：

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材料基因组学指导的具有开放铜位以供乙炔存储的MOF的从头筛选

发现具有开放金属位点的高性能金属有机框架（MOF）已成为乙炔安全储存和运输领域中越来越热门的研究主题。遵循最近提出的材料基因组学的概念，通过搜索以双铜桨轮结点Cu ₂（COO）₄为特征材料基因的CSD中沉积的结构，建立了502个实验MOF的数据库。在发达的从头算力场的基础上，进行了高通量计算筛选，以研究含Cu-OMS的MOF对C ₂ H ₂的性能-性能关系。在环境条件下存放。提出了用于设计此类MOF的结构和能量特征的最佳范围。通过我们的计算筛选，确定了三个潜在有希望的MOF，它们的性能优于迄今为止实验报告的MOF ，在总吸附量和可输送吸附量方面均表现出创纪录的重C ₂ H ₂吸收率。©2017美国化学工程师学会AIChE J，2017