Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks
We study the proton conductivity properties of MOF-801. We find that MOF-801 possesses intrinsic proton carrier sites, μ3-OH groups, in clusters yielding the generation of hydrogen-bonding networks with guest water molecules at high relative humidity (RH), facilitating proton transport. Remarkably,...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-12-01
|
| Series: | Journal of Science: Advanced Materials and Devices |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2468217921000447 |
| _version_ | 1819148665219973120 |
|---|---|
| author | My V. Nguyen Hieu C. Dong Duc Nguyen-Manh Nam H. Vu Thuat T. Trinh Thang B. Phan |
| author_facet | My V. Nguyen Hieu C. Dong Duc Nguyen-Manh Nam H. Vu Thuat T. Trinh Thang B. Phan |
| author_sort | My V. Nguyen |
| collection | DOAJ |
| description | We study the proton conductivity properties of MOF-801. We find that MOF-801 possesses intrinsic proton carrier sites, μ3-OH groups, in clusters yielding the generation of hydrogen-bonding networks with guest water molecules at high relative humidity (RH), facilitating proton transport. Remarkably, this material has a high proton conductivity of 1.82 × 10−3 S cm−1 under 98% RH at 90 °C and maintains its performance over an extended time. Our investigations reveal that the increase in proton conductivity is correlated to numerous hydrogen bonds within the MOF structure. The activation energy of this process is low (Ea = 0.21 eV), showing that the protons hop through the membrane by the Grotthus mechanism. Interestingly, density functional theory (DFT) calculations combined with molecular dynamics (MD) simulations show that a water cluster mechanism dominates the proton conductivity in this material via the large number of hydrogen bonds formed at different temperatures and relative humilities. |
| first_indexed | 2024-12-22T13:49:19Z |
| format | Article |
| id | doaj.art-229b6ad592014ad08ca5204ab68d5480 |
| institution | Directory Open Access Journal |
| issn | 2468-2179 |
| language | English |
| last_indexed | 2024-12-22T13:49:19Z |
| publishDate | 2021-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Science: Advanced Materials and Devices |
| spelling | doaj.art-229b6ad592014ad08ca5204ab68d54802022-12-21T18:23:43ZengElsevierJournal of Science: Advanced Materials and Devices2468-21792021-12-0164509515Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworksMy V. Nguyen0Hieu C. Dong1Duc Nguyen-Manh2Nam H. Vu3Thuat T. Trinh4Thang B. Phan5Center for Innovative Materials and Architectures (INOMAR), Ho Chi Minh City, Viet Nam; Ho Chi Minh City University of Education, Ho Chi Minh City, Viet NamCenter for Innovative Materials and Architectures (INOMAR), Ho Chi Minh City, Viet Nam; Vietnam National University-Ho Chi Minh (VNU-HCM), Ho Chi Minh City, Viet NamCulham Centre for Fusion Energy, United Kingdom Atomic Energy Authority, OX143DB, Abingdon, UKVietnam National University-Ho Chi Minh (VNU-HCM), Ho Chi Minh City, Viet Nam; Faculty of Materials Science and Technology, Ho Chi Minh City, Viet NamDepartment of Civil and Environmental Engineering, Norwegian University of Science and Technology, S.P Andersen Vei 5, 7491, Trondheim, NorwayCenter for Innovative Materials and Architectures (INOMAR), Ho Chi Minh City, Viet Nam; Vietnam National University-Ho Chi Minh (VNU-HCM), Ho Chi Minh City, Viet Nam; Corresponding author. Center for Innovative Materials and Architectures (INOMAR), Ho Chi Minh City, Viet Nam.We study the proton conductivity properties of MOF-801. We find that MOF-801 possesses intrinsic proton carrier sites, μ3-OH groups, in clusters yielding the generation of hydrogen-bonding networks with guest water molecules at high relative humidity (RH), facilitating proton transport. Remarkably, this material has a high proton conductivity of 1.82 × 10−3 S cm−1 under 98% RH at 90 °C and maintains its performance over an extended time. Our investigations reveal that the increase in proton conductivity is correlated to numerous hydrogen bonds within the MOF structure. The activation energy of this process is low (Ea = 0.21 eV), showing that the protons hop through the membrane by the Grotthus mechanism. Interestingly, density functional theory (DFT) calculations combined with molecular dynamics (MD) simulations show that a water cluster mechanism dominates the proton conductivity in this material via the large number of hydrogen bonds formed at different temperatures and relative humilities.http://www.sciencedirect.com/science/article/pii/S2468217921000447Metal–organic frameworkProton conductivityHydrogen-bonding |
| spellingShingle | My V. Nguyen Hieu C. Dong Duc Nguyen-Manh Nam H. Vu Thuat T. Trinh Thang B. Phan Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks Journal of Science: Advanced Materials and Devices Metal–organic framework Proton conductivity Hydrogen-bonding |
| title | Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks |
| title_full | Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks |
| title_fullStr | Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks |
| title_full_unstemmed | Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks |
| title_short | Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks |
| title_sort | effect of hydrogen bonding networks in water on the proton conductivity properties of metal organic frameworks |
| topic | Metal–organic framework Proton conductivity Hydrogen-bonding |
| url | http://www.sciencedirect.com/science/article/pii/S2468217921000447 |
| work_keys_str_mv | AT myvnguyen effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks AT hieucdong effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks AT ducnguyenmanh effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks AT namhvu effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks AT thuatttrinh effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks AT thangbphan effectofhydrogenbondingnetworksinwaterontheprotonconductivitypropertiesofmetalorganicframeworks |