Program

P.13 -- Poster, NCTP-42

Date: Tuesday, 1 August 2017

Time: 16h00 - 17h30

Computational study of hydrogen adsorption in MIL-88 series

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

Metal organic frameworks with open metal sites are promising candidates for gas capture and storage. MIL-88 series is highly stable in the humid environment, and hence it may be good for hydrogen storage based on the adsorption phenomenon. In this work, we are concerned with the hydrogen adsorption in MIL-88 series. Electronic structure properties of hydrogen adsorption were studied by using the van der Waals dispersion-corrected density functional theory. Simultaneously, the hydrogen uptake capacity in MIL-88s was evaluated by using the grand canonical Monte Carlo simulation. From the obtained results, we can clarify the concerns of the present work. Acknowledgement. This research was funded by the Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2017.04.

Presenter: Nguyen Thi Xuan Huynh