Programme

P.52 -- Poster, NCTP-43

Date: Wednesday, 1 August 2018

Time: 08:30 - 10:00

Hydrogen storage in metal organic framework MIL-88D

Nguyen Thi Xuan Huynh(1,2), Ong Kim Le (1), and Do Ngoc Son (1,*)

(1) University of Technology, VNU-HCM, 268 Ly Thuong Kiet, District 10, Ho Chi Minh City, Vietnam (2) Department of Physics, Quy Nhon University, 170 An Duong Vuong, Quy Nhon City, Binh Dinh Province, Vietnam (*) Email: dnson@hcmut.edu.vn

MIL-88 series has been evaluated for gas storage, capture, and separation in recent years. Especially, MIL-88D is rather stable in humid environments and can swell up to 240% compared to its initial volume. This outstanding feature has attracted our attention to consider the hydrogen storage in MIL-88D. In this work, we substitute the iron in the original structure of MIL-88D by Al, Sc, and Ga metals to enhance the hydrogen storage capacity. The force field parameters were prepared through the van der Waals dispersion-corrected density functional theory calculations. By using the grand canonical Monte Carlo simulation, we computed the hydrogen storage capacity at the temperatures of 77 K and 298 K and the pressures under 100 bar. We found that MIL-88D is very promising for the hydrogen storage. From the obtained results, we could find the best metal for the Fe replacement./ Acknowledgement: This research was funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2017.04.

Presenter: Do Son