Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture.

ABSTRACT: We present the in silico design of a MOF-74 analogue, hereon known as M₂(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M₂(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M₂(DHFUMA) framework has a reduced channel diameter, resulting in higher volumetric density of open metal sites and significantly improved volumetric hydrogen (H₂) storage potential. Furthermore, the reduced distance between two adjacent open metal sites in the pore channel leads to a CO₂ binding mode of one molecule per two adjacent metals with markedly stronger binding energetics. Thro

SUBMITTER: Witman M 

PROVIDER: S-EPMC5253711 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature