Interaction mechanism of N{sub 2} with the Cr (110) surface

Journal Article · Mon Sep 01 04:00:00 EDT 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.56.7001· OSTI ID:542633

Guimaraes, T C; Pavao, A C ^[1]; Taft, C A ^[2]; Lester, Jr, W A ^[3]

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1. Departamento de Quimica Fundamental, Universidade Federal de Pernambuco 50.670-900, Recife, Pernambuco (Brazil)
2. Centro Brasileiro de Pesquisas Fisicas, Rua Xavier Sigaud 150, 22290-180, Rio de Janeiro, Rio de Janeiro (Brazil)
3. Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California, Berkeley, California 94720-1460 (United States)

The interaction of N{sub 2} with the Cr (110) surface is analyzed using the {ital ab initio} Hartree-Fock method and a Cr{sub 5}N{sub 2} cluster. Our results indicate that the tilted state is energetically favored over perpendicular adsorption. The Mulliken surface{r_arrow}N{sub 2} charge transfer, overlap populations as well as N-N distances increase in the tilted configuration. We also analyze the stretching frequencies, geometrical parameters, natural bond orbital populations, density of states, orbital energies, charge-density distribution and orbital contours. We propose a model to explain the catalytic dissociation of N{sub 2} on the Cr (110) surface. {copyright} {ital 1997} {ital The American Physical Society}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 542633
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 11 Vol. 56; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ADSORPTION
CATALYSIS
CHARGE EXCHANGE
CHEMICAL BONDS
CHEMICAL REACTIONS
CHROMIUM
DISSOCIATION
ENERGY-LEVEL DENSITY
HARTREE-FOCK METHOD
MOLECULAR ORBITAL METHOD
NITROGEN