ACADSTAFF UGM

CREATION
Title : Toward Hydrogen Storage Material in Fluorinated Zirconium Metal-organic Framework (MOF-801): A Periodic Density Functional Theory (DFT) Study of Fluorination and Adsorption
Author :

Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) Fajar Inggit Pambudi, S.Si., M.Sc., Ph.D. (2)

Date : 28 2020
Keyword : metal organic framework (MOF), DFT,Hydrogen storage metal organic framework (MOF), DFT,Hydrogen storage
Abstract : In this study, the structural properties and hydrogen adsorption energy of the fluorinated metal-organic framework (MOF)-801 were evaluated using density functional theory (DFT). We calculated the Zr–F bond distance to be approximately 0.225 nm, which is longer than the bond distance in zirconium fluoride compounds. Due to the electronegativity of F, this site was considered as an adsorption site for hydrogen. We determined the adsorption energy to be ?5 kcal/mol per hydrogen (H2) molecule, which is higher than that of H2 in pristine MOF. This value is also slightly lower than the adsorption energy in a metal-decorated MOF. The introduction of F atoms is determined to enhance the binding capacity of MOF-801.
Group of Knowledge : Kimia
Original Language : English
Level : Internasional
Status :
Published
Document
No Title Document Type Action
1 1-s2_0-S0360319920341045-main.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
2 Toward_Hydrogen_Storage_Material_in_Fluorinated_Zi.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View
3 corresponding.pdf
Document Type : [PAK] Bukti Korespondensi Penulis
[PAK] Bukti Korespondensi Penulis View
4 editor.pdf
Document Type : [PAK] Halaman Editorial
[PAK] Halaman Editorial View
5 daftar isi.pdf
Document Type : [PAK] Daftar Isi
[PAK] Daftar Isi View
6 cover.pdf
Document Type : [PAK] Halaman Cover
[PAK] Halaman Cover View
7 Acceptance.pdf
Document Type : Bukti Accepted
Bukti Accepted View
8 1-s2_0-S0360319920341045-main.pdf
Document Type : [PAK] Full Dokumen
[PAK] Full Dokumen View
9 Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801)_ A periodic density functional theory (DFT) study of fluorination and adsorption.pdf
Document Type : [PAK] Cek Similarity
[PAK] Cek Similarity View