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  Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach

Beret, E. C., Wijk, M. v., & Ghiringhelli, L. M. (2014). Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. International Journal of Quantum Chemistry, 114(1), 57-65. doi:10.1002/qua.24503.

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2013
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Wiley
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Beret, Elizabeth C.1, Author           
Wijk, Merel van1, 2, Author           
Ghiringhelli, Luca M.1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands, ou_persistent22              

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 Abstract: In heterogeneous catalysis, a catalytic process takes place at nite temperature and at nite pressure of the atmosphere of the reactant gases. By applying ab initio atom- istic thermodynamics to the model case of free Au2 and Au-2 clusters in an atmosphere of O2 and CO, we derive all the thermodynamically possible reaction paths for the ox- idation of CO to COV. This analysis lets us explain how gold clusters enable oxidation reactions without breaking the spin-conservation rule. Furthermore, we identify special cluster+ligands compositions such as reaction intermediates and poisoned species. In particular, a thermodynamically driven poisoning is identied for the catalytic system containing free Au2 , and the experimental (p; T) conditions that avoid its formation are suggested. This implies that for some systems a catalytic cycle can be established, on thermodynamics grounds, only in a dened range of temperatures and pressures. In addition, our predictions for Au-2 provide the so far most complete interpretation of the available experimental data [Socaciu et al, J. Am. Chem. Soc. 125, 10437 (2003)].

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Language(s): eng - English
 Dates: 2013-0620132013-07-022014-01-05
 Publication Status: Issued
 Pages: -
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 Rev. Type: Peer
 Identifiers: DOI: 10.1002/qua.24503
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Title: International Journal of Quantum Chemistry
  Other : Int. J. Quantum Chem.
Source Genre: Journal
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Publ. Info: New York : Wiley.
Pages: - Volume / Issue: 114 (1) Sequence Number: - Start / End Page: 57 - 65 Identifier: ISSN: 0020-7608
CoNE: https://pure.mpg.de/cone/journals/resource/954925407745