Tuning the hydrogen storage capacity of MOF-650 by Mg2+/Ca2+ substitution and B, N co-doped atoms: Grand canonical Monte Carlo simulation and periodic density functional theory

被引：1

作者：

Prasetyo, Niko ^{[1
,4
]}

Oktavian, Rama ^{[2
,3
]}

Sirrullah, Ahmad ^{[1
]}

机构：

[1] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Chem, Yogyakarta, Indonesia

[2] Univ Brawijaya, Fac Engn, Dept Chem Engn, Malang, Indonesia

[3] Univ Sheffield, Dept Chem & Biol Engn, Sheffield, England

[4] Univ Gadjah Mada, Fac Math & Nat Sci, Dept Chem, Yogyakarta, Indonesia

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2024年 / 124卷 / 01期

关键词：

density functional theory; grand-canonical Monte Carlo simulation; hydrogen storage; metal organic framework; MOF-650; METAL-ORGANIC FRAMEWORKS; DIPOLE-MOMENT; AB-INITIO; ADSORPTION; CARBON; DFT;

D O I：

10.1002/qua.27282

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This study used periodic density functional theory and grand canonical Monte Carlo simulations to investigate the effects of the co-doping of B and N atoms and substituting Zn2+ with Mg2+ or Ca2+ in the organic linker groups of MOF-650. The functionalization increased the polarity of the organic groups, stabilizing the interaction between the MOF and hydrogen molecules. The highest average binding energy of the adsorbed hydrogen in MOF-650 NB-C7-azulene-Mg was calculated to be -4.75 to 5.40 kcal/mol for the alpha adsorption sites. Using the substitution of NB azulene and metal cations being Mg2+ or Ca2+, The hydrogen storage capacity of functionalized MOF-650 was increased to 22 mg/g at 90 bar/298 K, implying the modification strategy of MOF-650 would strengthen the interaction between MOF frameworks and hydrogen molecules.

引用

页数：15