Computational Study on the Proton Reduction Potential of Co, Rh, and Ir Molecular Electrocatalysts for the Hydrogen Evolution Reaction
Murugesan Panneerselvam, Madhavan Jaccob, Luciano T Costa · 2024
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Description
Murugesan Panneerselvam, Madhavan Jaccob, and Luciano Costa compute how three metal catalysts help split protons to make hydrogen gas. Their study is from two thousand twenty-four. Hydrogen made with clean power is a key green fuel. The catalysts use cobalt, rhodium, or iridium held in the same organic frame, so the metal is the only change.
Computer models traced three possible routes for the reaction in each case. All three metals shared the same basic mechanism. One step, splitting a hydrogen molecule across two centers, had the highest energy barrier for all. The cobalt version worked best of the three. Its metal-hydrogen bond gave up hydrogen most readily, and its charge steps sat at useful voltages.
Catalog record
| CREATOR | Murugesan Panneerselvam, Madhavan Jaccob, Luciano T Costa |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 50 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |