“…[27][28][29] Hence, it is of utmost importance that these gases should be sensed or detected. 30 Numerous efforts have been made through the density functional theory (DFT) method towards the sensing and adsorption of XH 3 (X = As, N, P) gases using a graphene or graphene-like structure. NH 3 , PH 3 , and AsH 3 adsorption and sensing on alkaline earth metal (AEM = Be, Mg, Ca and Sr)-doped graphene was conducted by Singsen et al 31 Their results revealed that the gases were weakly absorbed on intrinsic graphene.…”
DFT has been used to examine a magnesium-decorated graphene quantum dot (C24H12-Mg) surface at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases.
“…[27][28][29] Hence, it is of utmost importance that these gases should be sensed or detected. 30 Numerous efforts have been made through the density functional theory (DFT) method towards the sensing and adsorption of XH 3 (X = As, N, P) gases using a graphene or graphene-like structure. NH 3 , PH 3 , and AsH 3 adsorption and sensing on alkaline earth metal (AEM = Be, Mg, Ca and Sr)-doped graphene was conducted by Singsen et al 31 Their results revealed that the gases were weakly absorbed on intrinsic graphene.…”
DFT has been used to examine a magnesium-decorated graphene quantum dot (C24H12-Mg) surface at the ωB97XD/6-311++G(2p,2d) level of theory to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases.
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