Theoretical screening of M3(btc)2 metal-organic frameworks for ethylene and 1-methylcyclopropene storage

被引：4
|
作者：
Pnevskaya, Anna Yu. [1 ]
Bugaev, Aram L. [2 ]
机构：
[1] Southern Fed Univ, Smart Mat Res Inst, Sladkova 178 24, Rostov Na Donu 344090, Russia
[2] Paul Scherrer Inst, SuperXAS beamline, Forschungsstr 111, CH-5232 Wurenlingen, Switzerland
来源：
RESULTS IN CHEMISTRY | 2023年 / 5卷
关键词：
Ethylene; 1-MCP; MOFs; DFT; Adsorption; GAS-ADSORPTION; DRUG-DELIVERY; M-3(BTC)(2) M; MOF; CU; EFFICIENT; INSIGHTS; SERIES; MODEL; CR;
D O I：
10.1016/j.rechem.2023.100831
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Metal-organic frameworks (MOFs) can find numerous potential applications due to their ability of (selective) gas sorption, separation, storage, and release. One such application is active food packaging, in which controlled levels of ethylene and 1-methylcyclopropene (1-MCP) gasses can speed up or slow down fruit ripening. Following our recent experimental study of Cu3(btc)2 (HKUST-1) MOF, this work is aimed to theoretical screening iso-structural M3(btc)2 (M = Cr, Mn, Fe, Co, Ni, Cu, Zn) materials for potential ethylene and 1-MCP storage and release. The optimal geometries and bonding energies were calculated for ethylene, 1-MCP and water molecules adsorbed in different configurations on open metal sites of M3(btc)2 at B3LYP-D3 level of theory. The results are discussed in frame of potential practical application and correlated with the available experimental data.
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页数：5
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