Program

O.16 -- Oral, NCTP-42

Date: Wednesday, 2 August 2017

Time: 10h50 - 11h10

Exploring Hydrogen Gas Adsorption in Co-MIL-88A by Computational Methods

Do Ngoc Son (1,*), Nguyen Thi Xuan Huynh (1,2), O My Na (1)

(1) University of Technology, VNU-HCM, Ho Chi Minh City, Vietnam (2) Quy Nhon University, Quy Nhon City, Binh Dinh Province, Vietnam (*) Email: dnson@hcmut.edu.vn

Unsaturated metal centers in metal-organic framework MIL-88A are able to significantly enhance the amount of gas adsorbed at ambient temperatures and low pressures. This material has been investigated for various applications; however, it has not yet been tested for hydrogen storage. In this research, we examined the interaction of hydrogen gas with Co-MIL-88A by using the van der Waals dispersion-corrected density functional theory calculations. The H2 molecule was found to adsorb most favorably at the hollow site of the metal trimers in Co-MIL-88A because of the maximum overlap between the bonding state of the hydrogen molecule and the total density of state of the Co-MIL-88A. In addition, the hydrogen adsorption isotherms were also assessed by grand canonical Monte Carlo simulations. The results showed that Co-MIL-88A is one of the most effective hydrogen gas storage materials. Acknowledgement. This research was funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2017.04.

Presenter: Son Do