Issue 34, 2009
From the journal:

Dalton Transactions

Theoretical studies on the stability of molecular platinumcatalysts for hydrogen production†

Lindsay E. Roy,a   Giovanni Scalmani,b   Rika Kobayashic  and  Enrique R. Batista*a  

* Corresponding authors

a Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, USA
E-mail: erb@lanl.gov
Fax: +1 505 665 3909
Tel: +1 505 667 8177

b Gaussian, Inc., Wallingford, CT, USA

c Australian National University Supercomputing Facility, Leonard Huxley Building, Mills Road, Canberra, ACT, Australia

Abstract

We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl2 (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.

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

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Article information

DOI
https://doi.org/10.1039/B911019B
Article type
Communication
Submitted
04 Jun 2009
Accepted
15 Jul 2009
First published
23 Jul 2009

Dalton Trans., 2009, 6719-6721

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

L. E. Roy, G. Scalmani, R. Kobayashi and E. R. Batista, Dalton Trans., 2009, 6719 DOI: 10.1039/B911019B

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