Effect of CuOx additive site to graphene nanoribbon on its adsorption for hydrogen sulfide

<p dir="ltr">A first principles investigation is carried out in this work for the adsorption of H₂S gas on pristine and modified armchair-graphene nanoribbon (AGNR). CuOx (x = 0, 1, or2) is introduced to AGNR structures either by substitution of carbon atoms or through the decoration of their surfaces. The effect of modification on adsorption of H₂S gas is explored using density functional theory (DFT) calculations of band structure, adsorption energy (E_Ads), charge transfer (ΔQ), adsorption length, and density of states (DOS). The results demonstrate great enhancement towards H₂S adsorption upon modification. In general, the adsorption energy of H₂S is higher for structures where CuO_x substitutes carbon atoms as compared with structures where CuO_xdecorates AGNR surface. The results indicate that AGNR doped with CuO₂ exhibits the maximum adsorption energy, followed by AGNR doped with CuO. AGNR doped with Cu or decorated with Cu, CuO, or CuO₂ exhibit lower adsorption energy for H2S. Finally, the achieved results indicate that AGNR doped with CuO₂ or CuO have potential for H₂S sensor applications.</p><h2>Other Information</h2><p dir="ltr">Published in: Results in Physics<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.rinp.2021.104199" target="_blank">https://dx.doi.org/10.1016/j.rinp.2021.104199</a></p>