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Enhancement of Selectivity of MXenes (M2C, M=Ti, V, Nb, Mo) via Oxygen-functionalization: Promising Materials for Gas-sensing and -separation

Abstract

The two-dimensional graphene-liked materials, namely MXenes, have been proposed as potential materials for various applications. In this work, reactivity and selectivity of four MXenes (i.e.M2C (M =Ti, V, Nb, Mo)) and their oxygen-functionalized forms (i.e. O-MXenes or M2CO2) toward gas molecules were investigated by using the plane wave-based Density Functional Theory (DFT) calculations. Small gas molecules, which are commonly found in flue gas streams, are considered herein. Our results demonstrated that MXenes are very reactive. Chemisorption is a predominant process for gas adsorption on MXenes. Simultanously dissociatative adsorption can be observed in most cases. The high reactivity of their non-functionalized surface is actractive for catalytic applications. In contrast, their reactivity is reduced, but the selectivity is improved upon the oxygen functionalization. Mo2CO2 and V2CO2 present the good selectivity toward NO molecule, while Nb2CO2 and Ti2CO2 show the good selectivity toward NH3. The electronic charge properties explain the nature of the substrates and also interactions between them and the adsorbed gases. Our results indicated that O-MXenes are the potential materials for gas-separation/capture, -storage, -sensing, etc. Furthermore, their structural stability and SO2-tolerant are attractive properties for using them in wide-ranging applications. Our finding provides the good information to narrow down choices of materials to be tested in the future experimental work.

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Publication details

The article was received on 25 Dec 2017, accepted on 01 Feb 2018 and first published on 01 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08622A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Enhancement of Selectivity of MXenes (M2C, M=Ti, V, Nb, Mo) via Oxygen-functionalization: Promising Materials for Gas-sensing and -separation

    A. Junkaew and R. Arroyave, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08622A

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