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Electronic Structure Investigation of NO 2 and NO Binding on Vanadium Oxides

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2]
  1. Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States; OSTI
  2. Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Georgia Institute of Technology, Atlanta, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012577
OSTI ID:
2420232
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 46 Vol. 126; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (33)

Fourier transform-infrared study of the adsorption and coadsorption of nitric oxide, nitrogen dioxide and ammonia on vanadia-titania and mechanism of selective catalytic reduction journal September 1990
Initial Steps in the Selective Catalytic Reduction of NO with NH 3 by TiO 2 -Supported Vanadium Oxides journal November 2020
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited journal December 2002
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal May 1994
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories journal September 1994
Fast response of sprayed vanadium pentoxide (V2O5) nanorods towards nitrogen dioxide (NO2) gas detection journal May 2017
An open-shell spin-restricted coupled cluster method: application to ionization potentials in nitrogen journal June 1988
Accurate Thermochemistry for Transition Metal Oxide Clusters journal July 2009
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal June 1993
Investigation of Silica-Supported Vanadium Oxide Catalysts by High-Field 51 V Magic-Angle Spinning NMR journal March 2017
The Molpro quantum chemistry package journal April 2020
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Reaction of NO 2 with Groups IV and VI Transition Metal Oxide Clusters journal October 2020
Coupled cluster theory for high spin, open shell reference wave functions journal October 1993
Effect of film thickness on NO 2 gas sensing properties of sprayed orthorhombic nanocrystalline V 2 O 5 thin films journal September 2017
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn journal August 2005
Molpro: a general-purpose quantum chemistry program package: Molpro
  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82
journal July 2011
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations journal August 1985
Quantum electrodynamical corrections to the fine structure of helium journal January 1974
Thermochemistry book June 2019
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Density Functional Theory of Electronic Structure journal January 1996
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Systematic optimization of long-range corrected hybrid density functionals journal February 2008
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets journal January 2001
FTIR studies of adsorption of NO, NO2 and N2O on layered V2O5/ZrO2 journal January 1995
Coupled-cluster theory in quantum chemistry journal February 2007
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal June 1986
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited † journal November 2004

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