Theoretical studies on the stability of molecular platinum catalysts for hydrogen production.
We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl(2) () and [Pt(ttpy)phenylacetylide](+) ((+)) to study the stability of these Pt(II) species upon reduction and photoexcitation; we found that while these compounds are stable upon reduction, photoexcitation of the reduced species leads to dissociation of the ligand set.
Roy
Lindsay E
LE
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
Scalmani
Giovanni
G
Kobayashi
Rika
R
Batista
Enrique R
ER