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The performance of the pure and metal (Cr, Fe, Ni and Zn) doped gallium nitride nanosheets ( GaNNS s) for adsorption and sensing of CS 2 , H 2 S and COS gases were scrutinised at the Grimme-corrected PBE/DNP level of theory. The range of adsorption energies for CS 2  gas was between −5.51 to −16.57 kcal mol −1  for  M Ga -GaNNS  and −18.32 to −65.02 kcal mol −1  for  M N -GaNNS  so that  t he highest CS 2  adsorption capability was predicted for  Cr N GaNNS . Based on the adsorption energies for H 2 S gas (−3.70 to −10.17 kcal mol −1  for  M Ga -GaNNS  and −9.93 to −53.40 kcal mol −1  for  M N -GaNNS) ,  Cr N GaNNS  was estimated to be more suitable for H 2 S adsorption. The adsorption energies for COS gas on the  M Ga -GaNNS  (−6.26 to −9.18 kcal mol −1 ) were smaller than those found for  M N -GaNNS  (−9.83 to −40.80 kcal mol −1 ), indicating that the capability of  Fe N GaNNS  for COS adsorption is greater than other doped- GaNNSs . From the calculated electronic properties of doped- GaNNSs , it was found that  Fe N GaNNS  could be more suitable for sensing CS 2  and H 2 S gases and  Cr N GaNNS  for the detection of COS gas. The results of the present research make predictions about the most promising systems for sensing and capturing CS 2 , H 2 S and COS toxic gases.

Adsorption and sensing of CS 2 , H 2 S and COS gases by pure and metal (Cr, Fe, Ni and Zn) doped GaN nanosheets: a DFT-D study