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Exploring the Potential of Fulvalene Dimetals as Platforms for Molecular Solar Thermal Energy Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis

机译:探索富勒烯双金属作为分子太阳能热能存储平台的潜力:计算,合成,结构,动力学和催化

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摘要

A study of the scope and limitations of varying the ligand framework around the dinuclear core of FvRu(2) in its function as a molecular solar thermal energy storage framework is presented. It includes DFT calculations probing the effect of substituents, other metals, and CO exchange for other ligands on Delta H-storage. Experimentally, the system is shown to be robust in as much as it tolerates a number of variations, except for the identity of the metal and certain substitution patterns. Failures include 1,1',3,3'-tetra-tert-butyl (4), 1,2,2',3'-tetraphenyl (9), diiron (28), diosmium (24), mixed iron-ruthenium (27), dimolybdenum (29), and di-tungsten (30) derivatives. An extensive screen of potential catalysts for the thermal reversal identified AgNO3-SiO2 as a good candidate, although catalyst decomposition remains a challenge.
机译:提出了关于改变FvRu(2)的双核核心周围的配体框架作为分子太阳能储热框架的作用范围和限制的研究。它包括DFT计算,以探讨取代基,其他金属以及其他配体对Delta H存储的CO交换的影响。从实验上看,该系统在耐受多种变化方面表现出了强大的能力,除了金属的身份和某些替代图案之外。失效包括1,1',3,3'-四叔丁基(4),1,2,2',3'-四苯基(9),二铁(28)、,(24),混合铁-钌(27),二钼(29)和二钨(30)衍生物。尽管催化剂分解仍然是一个挑战,但广泛的潜在的热逆催化剂筛选确定了AgNO3-SiO2是很好的候选物。

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