Affiliations: [a] Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran
| [b] Department of Chemistry, Faculty of Science, University of Zanjan, Zanjan, Iran
| [c] Petroleum Engineering Department, Australian College of Kuwait, West Mishref, Kuwait
Correspondence:
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Corresponding author: Kosar Zarifi, Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran. E-mail: [email protected] (K.Z.); https://orcid.org/0000-0002-6610-8685
Abstract: Carbon monoxide (CO) is known as a deathful gas produced by burning of hydrocarbons in a lack of enough oxygen, in which breathing CO leads to serious issues on human life health quality. Therefore, adsorption of CO gas is an essential task for diagnosis or removal of this dreadful gas in environment. To do this, a HEME-like model of iron-nitrogen-doped beryllium oxide (FeNBeO) monolayer was investigated for adsorbing CO gas by performing density functional theory (DFT) calculations. Two models were obtained for this process, in which relaxation of CO with C-head or O-head towards Fe region of monolayer. The results indicated that the formation of FeNBeO-CO model could be achieved more favorable than the formation of FeNBeO-OC model. The obtained optimized geometers and energies all approved this achievement for favorability of FeNBeO-CO model formation. Moreover, molecular orbital based electronic features indicated variations of such features for the models upon adsorption of CO substance, in which the models could be detectable in a sensor function for the existence of CO gas in the environment. As a consequence, the investigated FeNBeO monolayer could be proposed useful for adsorption of CO gas at least for the CO deathful gas diagnosis purposes.
Keywords: Beryllium oxide, carbon monoxide, molecular interaction, gas adsorption, DFT
