Theoretical studies on the stability of molecular platinum catalysts for hydrogen production

被引:26
|
作者
Roy, Lindsay E. [1 ]
Scalmani, Giovanni [2 ]
Kobayashi, Rika [3 ]
Batista, Enrique R. [1 ]
机构
[1] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA
[2] Gaussian Inc, Wallingford, CT 06492 USA
[3] Australian Natl Univ, Supercomp Facil, Canberra, ACT 0200, Australia
关键词
VISIBLE-LIGHT; WATER; GENERATION; COMPLEXES; IRRADIATION; STORAGE;
D O I
10.1039/b911019b
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl-2 (1) and [Pt(ttpy)phenylacetylide](+) (2(+)) 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.
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页码:6719 / 6721
页数:3
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