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Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

2020; Royal Society of Chemistry; Volume: 10; Issue: 72 Linguagem: Inglês

10.1039/d0ra08864a

2046-2069

Trang Thuy Nguyen, Phong Le-Hoang, Nam Hoang Vu, Thong Nguyen‐Minh Le, Tân Lê Hoàng Đoàn, Jer‐Lai Kuo, Toan T. Nguyen, Thắng Bách Phan, D. Nguyen-Manh,

Inorganic Fluorides and Related Compounds

The microscopic mechanism of the H 2 adsorption of two Mg-MOF-74 isoreticular frameworks, one with a benzenedicarboxylate linker and the other with a dihydroxyfumarate linker, were studied on the basis of density functional theory (DFT) method.