Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
The potential energy surfaces of N2O2 species: implications for selective catalytic reduction
Autore:
Vincent, MA; Hillier, IH; Salsi, L;
Indirizzi:
Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England
Titolo Testata:
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 4, volume: 2, anno: 2000,
pagine: 707 - 714
SICI:
1463-9076(2000)2:4<707:TPESON>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO; VIBRATIONAL FREQUENCIES; NO DIMER; ELECTRONIC-STRUCTURE; BRUECKNER THEORY; GROUND-STATE; BASIS-SETS; ABINITIO; MOLECULES; ENERGETICS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
57
Recensione:
Indirizzi per estratti:
Indirizzo: Vincent, MA Univ Manchester, Dept Chem, Oxford Rd, Manchester M13 9PL, Lancs, England Univ Manchester Oxford Rd Manchester Lancs England M13 9PL and
Citazione:
M.A. Vincent et al., "The potential energy surfaces of N2O2 species: implications for selective catalytic reduction", PCCP PHYS C, 2(4), 2000, pp. 707-714

Abstract

Stationary structures, both minima and transition states, on the potentialenergy surface of N2O2 have been determined using large basis sets and high levels of theory. Minima have been found at the ab initio [BD(T)] and density functional theory (B3LYP) levels, and transition structures have been located at the latter level. These calculations have allowed reaction pathways to the formation of O-2 and N-2 to be explored. A likely initial intermediate is a non-cyclic covalently bound dimer with a barrier to formation sufficiently low to suggest that it might be a candidate for a catalytic mechanism. Subsequent steps towards N-2 and O-2 involve larger barriers, so that substantial catalytic activation would be required for them to be involved in a facile reaction mechanism.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 27/11/20 alle ore 16:11:23