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

来源：

DALTON TRANSACTIONS | 2009年 / 34期

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.

引用

页码：6719 / 6721

页数：3

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