Display options
Cite
Tutuianu M, Inderwildi OR, Bessler WG, et al. Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study. J Phys Chem B. 2006;110(35):17484-92doi: 10.1021/jp055268x.
Tutuianu, M., Inderwildi, O. R., Bessler, W. G., & Warnatz, J. (2006). Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study. The journal of physical chemistry. B, 110(35), 17484-92. https://doi.org/10.1021/jp055268x
Tutuianu, Monica, et al. "Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study." The journal of physical chemistry. B vol. 110,35 (2006): 17484-92. doi: https://doi.org/10.1021/jp055268x
Tutuianu M, Inderwildi OR, Bessler WG, Warnatz J. Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study. J Phys Chem B. 2006 Sep 07;110(35):17484-92. doi: 10.1021/jp055268x. PMID: 16942088.
Copy Download .nbib Format: NLM
Share it on

J Phys Chem B. 2006 Sep 07;110(35):17484-92. doi: 10.1021/jp055268x.

Competitive adsorption of NO, NO2, CO2, and H2O on BaO(100): a quantum chemical study.

The journal of physical chemistry. B

Monica Tutuianu, Oliver R Inderwildi, Wolfgang G Bessler, Jürgen Warnatz

Affiliations

  1. Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany. [email protected]

PMID: 16942088 DOI: 10.1021/jp055268x

Abstract

Density functional theory (DFT) quantum chemical calculations are used to determine adsorption energies and geometries of NO, NO(2), CO(2), and H(2)O on a barium oxide (100) surface. The study includes two adsorption geometries for NO(2). All species form thermodynamically stable adsorbates, and adsorption strength increases in the order NO(2) < H(2)O < NO

Publication Types