| Autor: |
Albert M. Iskandarov, Tomofumi Tada |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Materials & Design, Vol 222, Iss , Pp 111094- (2022) |
| Druh dokumentu: |
article |
| ISSN: |
0264-1275 |
| DOI: |
10.1016/j.matdes.2022.111094 |
| Popis: |
Fast proton conductors are important materials for catalysis and energy conversion applications. The glassy coordination polymers are an important class of proton conductors due to their good mechanical moldability; however, their conductivity has been limited to ca. 10 mS cm−1 at 100 °C. The systematic design of coordination polymers with fast proton conduction requires an atomistic simulation method that can describe long-range proton diffusion within an affordable computational time. The methodologies of atomistic simulations are separately limited and cannot fairly describe the long-range proton conduction in non-crystalline materials. In this work, we develop a hybrid approach that combines the molecular dynamics based on a conventional force-field and the kinetic Monte Carlo method, which allows for the large-scale (thousands of atoms) and long time (few nanoseconds) simulation of the long-range ionic diffusion in non-crystalline materials. Based on the developed approach, we propose and confirm a design concept for a fast proton-conducting coordination polymer based on Zn2+ ions and phosphoric acid. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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Full Text from ScienceDirect