Adsorption and sensing of CS2, H2S and COS gases by pure and metal (Cr, Fe, Ni and Zn) doped GaN nanosheets: a DFT-D study

Abstract

ABSTRACT The performance of the pure and metal (Cr, Fe, Ni and Zn) doped gallium nitride nanosheets (GaNNSs) for adsorption and sensing of CS2, H2S and COS gases were scrutinised at the Grimme-corrected PBE/DNP level of theory. The range of adsorption energies for CS2 gas was between −5.51 to −16.57 kcal mol−1 for MGa-GaNNS and −18.32 to −65.02 kcal mol−1 for MN-GaNNS so that the highest CS2 adsorption capability was predicted for CrNGaNNS. Based on the adsorption energies for H2S gas (−3.70 to −10.17 kcal mol−1 for MGa-GaNNS and −9.93 to −53.40 kcal mol−1 for MN-GaNNS), CrNGaNNS was estimated to be more suitable for H2S adsorption. The adsorption energies for COS gas on the MGa-GaNNS (−6.26 to −9.18 kcal mol−1) were smaller than those found for MN-GaNNS (−9.83 to −40.80 kcal mol−1), indicating that the capability of FeNGaNNS for COS adsorption is greater than other doped-GaNNSs. From the calculated electronic properties of doped-GaNNSs, it was found that FeNGaNNS could be more suitable for sensing CS2 and H2S gases and CrNGaNNS for the detection of COS gas. The results of the present research make predictions about the most promising systems for sensing and capturing CS2, H2S and COS toxic gases.