Ag (111) surface for ambient electrolysis of nitrogen to ammonia
| Autor: | Hou-Yong Yang, Jia Wang, Chao-Zheng He, Jin-Rong Huo |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Inorganic chemistry chemistry.chemical_element 010402 general chemistry 01 natural sciences Redox Catalysis law.invention Inorganic Chemistry Ammonia chemistry.chemical_compound Adsorption law 0103 physical sciences Physical and Theoretical Chemistry Electrolysis 010304 chemical physics Organic Chemistry Nitrogen 0104 chemical sciences Computer Science Applications Bond length Computational Theory and Mathematics chemistry Scientific method |
| Zdroj: | Journal of Molecular Modeling. 27 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-020-04628-6 |
| Popis: | In this paper, the reaction process of N2 convert to NH3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond length are described. Since the N2 reduction reaction (NRR) usually occurs under alkaline solution conditions, we calculated and described the coexistence of OH* and N2. At the same time, the co-adsorption structure of OH* and N2 at different adsorption sites was studied. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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