Abstract
Our DFT results demonstrate that hydrogen evolution from water catalyzed by a nickel pyradinedithiolate (dcpdt) molecular hydrogen evolution catalyst [Ni II (dcpdt) 2 ] 2− proceeds via the formation of a square-planar nickel(ii) hydride intermediate which is given by unprecedented structural transformation of a doubly reduced triply protonated species [Ni II (dcpdtH 2 )(dcpdtH)] − , afforded as a result of two consecutive ligand-based reductions of [Ni II (dcpdt)(dcpdtH)] − through proton-coupled electron transfer (PCET) pathways.
Original language | English |
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Pages (from-to) | 635-640 |
Number of pages | 6 |
Journal | Dalton Transactions |
Volume | 48 |
Issue number | 2 |
DOIs | |
Publication status | Published - Jan 1 2019 |
All Science Journal Classification (ASJC) codes
- Inorganic Chemistry