Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex
| العنوان: | Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex |
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| المؤلفون: | Amendra Fernando, Christine M. Aikens |
| المصدر: | The Journal of Physical Chemistry C. 120:21148-21161 |
| بيانات النشر: | American Chemical Society (ACS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Inorganic chemistry, chemistry.chemical_element, 02 engineering and technology, Manganese, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Medicinal chemistry, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Catalysis, chemistry.chemical_compound, General Energy, chemistry, Cubane, Oxidation state, Water splitting, Oxidation process, Physical and Theoretical Chemistry, 0210 nano-technology |
| الوصف: | Manganese is selected by nature for the water oxidation process. In this study, we use an in silico approach to study a manganese cubane complex Mn4O4(H2O)x(OH)y x = 4–8, y = 8–4 with water-derived ligands. We investigate oxidation state configurations ranging from all Mn(IV) to all Mn(III) states. Understanding these simplest architectures for water splitting is essential for the bottom up design of commercially viable electrocatalysts. Both μ3-oxo and μ3-hydroxo versions of the catalysts were examined; μ3-hydroxo versions are generally higher in energy in all the oxidation state configurations except for the Mn4(III III III III) state (this rearranges to a Mn4(II III III IV) state) and the Mn4(III III III IV) state (this rearranges to a Mn4(II III IV IV) state). Out of all the oxidation state configurations we studied, we observed that Mn4(IV IV IV IV), Mn4(III IV IV IV), and Mn4(III III IV V) configurations are thermodynamically viable for water oxidation. All three reaction pathways proceed via nucleo... |
| تدمد: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.6b03029 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::0016ceb2aa201d777d527f9b39b4447f https://doi.org/10.1021/acs.jpcc.6b03029 |
| رقم الانضمام: | edsair.doi...........0016ceb2aa201d777d527f9b39b4447f |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 19327455 19327447 |
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| DOI: | 10.1021/acs.jpcc.6b03029 |