 The role of CO played in the nitric oxide heterogeneous reduction: A quantum chemistry studyAnyao Jiao, Hai Zhang, Jiaxun Liu, Jun Shen and Xiumin Jiang Energy, 2017, vol. 141, issue C, 1538-1546 Abstract: The molecular modeling studies were carried out to elucidate the mechanisms of NO heterogeneous reduction with the presence of CO using density functional theory (DFT). The zigzag and armchair configurations composed with several aromatic ring clusters were selected as the carbonaceous surfaces. The reaction energies and activation energies were calculated by the location of transition states and intermediates in the potential energy surface (PES). Over the temperature range of 298.15 K–1800 K, the reaction rate constants were figured out by means of conventional transition state theory (TST). According to the degree of CO participation in reactions, two primary pathways are obtained leading to final products in which one generates N2 and CO2 (CO addition), and the other generates N2O (without CO). Based on the results of the comparison between two channels, the specific effect of CO is promoting, which is reflected in the rate and the number of active sites. The calculations indicate that NO heterogeneous reduction is susceptible to be affected by the nature of active sites and the presence of CO. Keywords: Char; NO heterogeneous reduction; CO; Density functional theory; Conventional transition state theory (search for similar items in EconPapers) Downloads: (external link) Related works: Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text Persistent link: https://EconPapers.repec.org/RePEc:eee:energy:v:141:y:2017:i:c:p:1538-1546 DOI: 10.1016/j.energy.2017.11.115 Access Statistics for this article Energy is currently edited by Henrik Lund and Mark J. Kaiser More articles in Energy from Elsevier |
Is your work missing from RePEc? Here is how to contribute.
Questions or problems? Check the EconPapers FAQ or send mail to .
EconPapers is hosted by the
School of Business at Örebro University.