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Effect of Spin Multiplicity in O(2) Adsorption and Dissociation on Small Bimetallic AuAg Clusters.
García-Cruz R, Poulain E, Hernández-Pérez I, Reyes-Nava JA, González-Torres JC, Rubio-Ponce A, Olvera-Neria O. García-Cruz R, et al. J Phys Chem A. 2017 Aug 17;121(32):6079-6089. doi: 10.1021/acs.jpca.7b01968. Epub 2017 Aug 7. J Phys Chem A. 2017. PMID: 28678482
To dispose of atomic oxygen, it is necessary the O(2) activation; however, an energy barrier must be overcome to break the O-O bond. ...The charge transfer from metal toward O(2) occupies the sigma*(O-O) antibonding natural bond orbital, …
To dispose of atomic oxygen, it is necessary the O(2) activation; however, an energy barrier must be overcome to break the O- …
The role of atomic excited states of Au on N2O capture and activation: a multireference second-order perturbation theory study.
Olvera-Neria O, Bertin V, Poulain E. Olvera-Neria O, et al. J Chem Phys. 2010 Dec 28;133(24):244306. doi: 10.1063/1.3521269. J Chem Phys. 2010. PMID: 21197992
Atomic Au in its ground state is unable to react with N(2)O, however, several Au excited states are bound to N(2)O, but not all of these states are able to activate N(2)O bonds. ...From these complexes, only the (4)A', (6)A' and (6)A'' states exhibit N(2)O …
Atomic Au in its ground state is unable to react with N(2)O, however, several Au excited states are bound to N(2)O, but not al …
The CO oxidation mechanism on small Pd clusters. A theoretical study.
González-Torres JC, Bertin V, Poulain E, Olvera-Neria O. González-Torres JC, et al. J Mol Model. 2015 Nov;21(11):279. doi: 10.1007/s00894-015-2828-5. Epub 2015 Oct 5. J Mol Model. 2015. PMID: 26438446
The limiting step in this reaction at low temperature and coverage is the O2 dissociation. Pdn clusters catalyze the O=O bond breaking, reducing the energy barrier from 119 kcal mol(-1) without catalyst to 35 kcal mol(-1). ...
The limiting step in this reaction at low temperature and coverage is the O2 dissociation. Pdn clusters catalyze the O=O bond …
The N2O activation by Rh5 clusters. A quantum chemistry study.
Olvera-Neria O, Avilés R, Francisco-Rodríguez H, Bertin V, García-Cruz R, González-Torres JC, Poulain E. Olvera-Neria O, et al. J Mol Model. 2015 Apr;21(4):80. doi: 10.1007/s00894-015-2633-1. Epub 2015 Mar 11. J Mol Model. 2015. PMID: 25758342
The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions between them. In particular, the O 2p states strongly interact with Rh 3d orbitals, which finally weaken the N2O bond. ...
The Rh5 high activity is due to the Rh 3d orbitals are located between the N2O HOMO and LUMO orbitals, which makes possible the interactions …