A General Approach for Estimating Framework Charges in Metal−Organic Frameworks
作者： Qing Xu , Chongli Zhong
DOI: 10.1021/JP910522H
关键词:
摘要: Although the number of metal−organic frameworks (MOFs) is nearly infinite, atom types included are quite limited. On basis this thought, work provides a strategy for estimating framework charges in MOFs. We developed so-called connectivity-based contribution method (CBAC), which it assumed that atoms with same bonding connectivity have identical different The results 43 MOFs including training set 30 and test 13 show CBAC give to those from quantum mechanical calculations adsorption isotherms CO2, CO, N2 them. Since will readily include new types, applicable any MOF as long its structure known. strategy, other porous materials, paves way large-scale computational screening specific applications well contributes better understanding structure−property relationships even...
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