双金属片
材料科学
金属有机骨架
密度泛函理论
金属
星团(航天器)
化学物理
Crystal(编程语言)
纳米技术
计算化学
物理化学
化学
冶金
吸附
计算机科学
程序设计语言
作者
Ifayoyinsola Ibikunle,Yuhan Yang,Nichole Valdez,Mark A. Rodriguez,Jacob A. Harvey,Dorina F. Sava Gallis,David S. Sholl
标识
DOI:10.1021/acsami.2c15638
摘要
Several studies suggest that metal ordering within metal–organic frameworks (MOFs) is important for understanding how MOFs behave in relevant applications; however, these siting trends can be difficult to determine experimentally. To garner insight into the energetic driving forces that may lead to nonrandom ordering within heterometallic MOFs, we employ density functional theory (DFT) calculations on several bimetallic metal–organic crystals composed of Nd and Yb metal atoms. We also investigate the metal siting trends for a newly synthesized MOF. Our DFT-based energy of mixing results suggest that Nd will likely occupy sites with greater access to electronegative atoms and that local homometallic domains within a mixed-metal Nd–Yb system are favored. We also explore the use of less computationally extensive methods such as classical force fields and cluster expansion models to understand their feasibility for large system sizes. This study highlights the impact of metal ordering on the energetic stability of heterometallic MOFs and crystal structures.
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