Program

P.45 -- Poster, NCTP-42

Date: Wednesday, 2 August 2017

Time: 08h30 - 10h00

Investigation of hydrogen adsorption in M(bdc)(ted)_0.5 by computer simulation methods

Nguyen Thi Yen Ngoc (1), Nguyen Thi Xuan Huynh (1,2), 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

Finding new energy sources replacing for fossil fuels is an urgent need. In addition, the new energy carrier has to be clean and environmentally friendly to prevent pollution. Hydrogen gas is believed to be an excellent candidate due to its advantages in comparison with other fuels. However, hydrogen gas storage is a difficult issue. A number of materials have been studied to store hydrogen gas such as zeolite, activated carbon, silica gel, etc. Among the studied materials, the metal organic framework (MOF) is most promising for hydrogen storage because of its exceptionally high surface area and ultra-large pore size. Computer simulations allow the prediction and design of new MOF structures with a significant storage capacity of hydrogen gas in recent years. In this report, we use density functional theory and grand canonical Monte Carlo methods to explore the electronic structure properties, adsorption energies, and hydrogen loadings in M(bdc)(ted)_0.5. Acknowledgment. This research was funded by Ho Chi Minh City University of Technology under grant number SVCQ-2016-KHUD-32.

Presenter: Nguyen Thi Xuan Huynh