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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Ruiter, Jessica M. de Buda, Francesco |
| Copyright Year | 2017 |
| Abstract | The investigation of the catalytic mechanism of homogeneous water oxidation catalysts remains an active field of research. When examining catalytic steps theoretically, it is often difficult to account for the transfer of protons and electrons from step to step. To this end, a closed system approach is proposed which includes both proton and electron acceptors in the simulation box to allow for the description of proton-coupled electron transfer processes. Using Car–Parrinello Molecular Dynamics, a mononuclear copper water oxidation catalyst Cu(bpy)(OH)2 was used as a model system to explore this closed system approach. The exploration of this model system shows that, compared to traditional methods, this approach offers extra insight into proposed catalytic steps and allows for the clear identification of preferred reaction paths. |
| Starting Page | 4208 |
| Ending Page | 4215 |
| Page Count | 8 |
| File Format | HTM / HTML PDF |
| ISSN | 14639076 |
| Volume Number | 19 |
| Issue Number | 6 |
| Journal | Physical Chemistry Chemical Physics |
| DOI | 10.1039/c6cp07454e |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | Car\u2013Parrinello molecular dynamics Proton Proton-coupled electron transfer Copper Parrinello Molecular Dynamics |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry |
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