• Adsorption of H$_2$, N$_2$, CO, H$_2$S, NH$_3$, SO$_2$ and CH$_4$ on Li-functionalized graphitic carbon nitride investigated by density functional theory

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      https://www.ias.ac.in/article/fulltext/boms/043/0144

    • Keywords

       

      Graphitic carbon nitride; lithium; adsorption; DFT.

    • Abstract

       

      The interaction of small gas molecules as H$_2$, N$_2$, CO, H$_2$S, NH$_3$, SO$_2$ and CH$_4$ on Li-functionalized graphitic carbon nitride was investigated by using the density functional theory, to explore their gas adsorption properties. The calculated $E_{\rm ads}$ values of all gas molecules on [Li g-C$_3$N$_4$]$^+$ show that these gas molecules present favourable interaction with the lithium atom coordinated on the sheet. NH$_3$ and SO$_2$ molecules present strong interactions, with $E_{\rm ads}$ values of $-$18.60 and $-$9.50 kcal mol$^{-1}$. The natural bond orbital analysis indicates that donor orbitals belong to the lone pairs of oxygen, nitrogen, sulphur and carbon atoms from SO$_2$, N$_2$, NH$_3$, H$_2$S, CO molecules, and acceptor orbitals (LP$^*$) from the lithium atom. Computational studies suggest that H$_2$, N$_2$, CO, H$_2$S, NH$_3$, SO$_2$ and CH$_4$ molecules on [Li g-C$_3$N$_4$]$^+$ present physisorption.

    • Author Affiliations

       

      MARISOL IBARRA-RODRIGUEZ1 MARIO SANCHEZ1

      1. Centro de Investigacio´n en Materiales Avanzados, S.C., Alianza Norte 202, PIIT, Carretera Monterrey-Aeropuerto Km. 10, C. P. 66628 Apodaca, Mexico
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