@article{dce2fe6237be426bab2ad1dc13e3ef86,
title = " Consecutive ligand-based PCET processes affording a doubly reduced nickel pyrazinedithiolate which transforms into a metal hydride required to evolve H 2 ",
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. ",
author = "Keita Koshiba and Kosei Yamauchi and Ken Sakai",
note = "Funding Information: This work was supported by the JSPS KAKENHI Grant Numbers JP15H03786, JP18H01996 (Grants-in-Aid for Scientific Research (B)), JP16K17879 (a Grant-in-Aid for Young Scientists (B)), and JP18K05150 (a Grant-in-Aid for Scientific Research (C)). This work was also supported by JSPS KAKENHI Grant Numbers JP24107004 and JP18H05171 in Grants-in-Aid for Scientific Research on Innovative Areas “Artificial Photosynthesis” and “Innovations for Light-Energy Conversion (I4LEC)”. This work was also supported by the International Institute for Carbon Neutral Energy Research (WPI-I2CNER), sponsored by the World Premier International Research Center Initiative (WPI), MEXT, Japan. The authors thank Dr. Mioy Huynh and Prof. Sharon Hammes-Schiffer for the kind discussion on our DFT approach to the present system. K. K. acknowledges the Research Fellowship of the Japan Society for the Promotion of Science for Young Scientist. Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",
year = "2019",
doi = "10.1039/c8dt04497j",
language = "English",
volume = "48",
pages = "635--640",
journal = "Dalton Transactions",
issn = "1477-9226",
publisher = "Royal Society of Chemistry",
number = "2",
}