Catalogo Articoli (Spogli Riviste)

OPAC HELP

Titolo:
Electronic structure of vanadyl pyrophosphate: cluster model studies
Autore:
Witko, M; Tokarz, R; Haber, J; Hermann, K;
Indirizzi:
Polish Acad Sci, Inst Catalysis & Surface Chem, PL-30239 Krakow, Poland Polish Acad Sci Krakow Poland PL-30239 ace Chem, PL-30239 Krakow, Poland Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany Max Planck Gesell Berlin Germany D-14195 r Inst, D-14195 Berlin, Germany
Titolo Testata:
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
fascicolo: 1, volume: 166, anno: 2001,
pagine: 59 - 72
SICI:
1381-1169(20010122)166:1<59:ESOVPC>2.0.ZU;2-X
Fonte:
ISI
Lingua:
ENG
Soggetto:
N-BUTANE OXIDATION; TRANSITION-METAL COMPLEXES; MALEIC-ANHYDRIDE; SELECTIVE OXIDATION; CRYSTALLOCHEMICAL MODEL; (VO)(2)P2O7 CATALYSTS; INTERMEDIATE NEGLECT; REACTION-MECHANISM; VALENCE STATE; VPO CATALYSTS;
Keywords:
vanadyl pyrophosphate; DFT method; electronic structure;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Witko, M Polish Acad Sci, Inst Catalysis & Surface Chem, Ul Niezapominajek, PL-30239 Krakow, Poland Polish Acad Sci Ul Niezapominajek Krakow Poland PL-30239 Poland
Citazione:
M. Witko et al., "Electronic structure of vanadyl pyrophosphate: cluster model studies", J MOL CAT A, 166(1), 2001, pp. 59-72

Abstract

The electronic properties of (VO)(2)P2O7(1 0 0) surface are discussed using the cluster model and DFT method. The calculations indicate that present cluster models are size converged and the cluster as large as V10P6O50H30 can be considered the realistic model of the extended (VO)(2)P2O7(1 0 0) surface. Vanadyl pyrophosphate forms a material of a mixed ionic-covalent character. Major covalent contributions participate in the V-O as well as in the P-O binding. The calculations reveal clear electronic differences betweenstructurally different surface oxygen atoms. Triply coordinated oxygen sites (O3) are found to be the most negatively charged. Doubly coordinated oxygen sites (O2) and oxygen atoms singly coordinated to phosphorous are characterize by a similar local reactivity with respect to electrophilic attacks. The strong nucleophilicity of surface oxygen sites together with the V3d character of HOMO/LUMO suggest that the interaction of adsorbate with the (VO)(2)P2O7(1 0 0) surface will lead to the activation of organic species proceeding via to C-H bond splitting. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 10/07/20 alle ore 17:52:28