Programme

P.100 -- Poster, VCTP-44

Date: Thursday, 1 August 2019

Time: 08:30 - 10:00

Multi-scale simulation of low-cost metal-organic framework for hydrogen storage

Cao Cong Phuong (1)*, Le Hoang Phong (1), Vu Hoang Nam (2), Trang Nguyen Thuy (1,2), Toan T Nguyen (1), Duc Nguyen Manh (3) and Jer-lai Kuo (4)

(1) Faculty of Physics, VNU University of Science, Vietnam National University – Hanoi; (2) Center for Innovative Materials and Architectures, Vietnam National University Ho Chi Minh city, Ho Chi Minh City, Vietnam; (3) CCFE, United Kingdom Atomic Energy Authority, Abingdon, OX14 3DB, United Kingdom; (4) Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10617, Taiwan; *Email: congphuongcao@gmail.com

Recently, metal-organic frameworks (MOFs) have emerged as a new generation of nano-porous materials with much higher pore volume and accessible surface than any conventional porous materials. However, almost of existing MOFs consist of expensive aromatic linkers which hinder their widespread applications. In this work, we computationally investigated a new MOF for hydrogen storage application basing on MOF-74 using multiscale methods. The original linker, 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), was substituted with much cheaper aliphatic linker, ,3-dihydroxyfumarate (DHFUMA). Dynamical stability of the new MOF, called DHFUMA-MOF74, was examined via elastic matrix calculated from first principles method. Hydrogen adsorption isotherm was calculated using Grand canonical Monte Carlo (GCMC) method. Classical force field used in GCMC calculations was designed and parametrized on the base of hydrogen – framework interactions observed from first principles simulations. The results showed that DHFUMA-MOF74 is stable up to high temperature (higher than 350K). The gravitational hydrogen uptake of the new MOF is slightly improved but its volumetric hydrogen uptake is much higher than the original.

Presenter: Cao Cong Phuong