| Autor: |
Ashley R, Head, Roman, Tsyshevsky, Lena, Trotochaud, Yi, Yu, Osman, Karslıoǧlu, Bryan, Eichhorn, Maija M, Kuklja, Hendrik, Bluhm |
| Rok vydání: |
2018 |
| Zdroj: |
Journal of physics. Condensed matter : an Institute of Physics journal. 30(13) |
| ISSN: |
1361-648X |
| Popis: |
Organophosphonates range in their toxicity and are used as pesticides, herbicides, and chemical warfare agents (CWAs). Few laboratories are equipped to handle the most toxic molecules, thus simulants such as dimethyl methylphosphonate (DMMP), are used as a first step in studying adsorption and reactivity on materials. Benchmarked by combined experimental and theoretical studies of simulants, calculations offer an opportunity to understand how molecular interactions with a surface changes upon using a CWA. However, most calculations of DMMP and CWAs on surfaces are limited to adsorption studies on clusters of atoms, which may differ markedly from the behavior on bulk solid-state materials with extended surfaces. We have benchmarked our solid-state periodic calculations of DMMP adsorption and reactivity on MoO |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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