Exploration of H2O Adsorption on Transition Metal Oxides (CrO, NiO, and CuO)-Doped SnS Nanosheet Based on DFT Method

Water plays an indispensable role in various fields, encompassing industry, daily life, and atmospheric environment monitoring. The increasing scarcity of water resources and the associated risks posed by icing have gained significant attention. This study presents a novel approach by proposing the modification of the SnS monolayer utilizing transition metal oxides (TMOs) (CrO, NiO, and CuO) to enhance H
$_{\mathbf {{2}}}$
O adsorption. Through density functional theory (DFT), this investigation systematically explores the interaction mechanism, electronic properties, and sensing behavior of H
$_{\mathbf {{2}}}$
O when interacting with TMOs doped with tin sulfide (TMOs-SnS). The TMOs particles exhibit substantial modification capabilities, with adsorption distance reduced by 21.06% (CrO-SnS), 35.52% (NiO-SnS), and 61.31% (CuO-SnS), respectively, compared to pure SnS. Specifically, CrO-SnS and NiO-SnS demonstrate physical adsorption behavior toward H
$_{\mathbf {{2}}}$
O, while H
$_{\mathbf {{2}}}$
O/CuO-SnS exhibits chemical adsorption behavior characterized by an exceptionally high adsorption energy of −1.637 eV. At room temperature, TMOs-SNS demonstrates excellent desorption performance with a resolution of CrO-SnS > NiO-SnS > CuO-SnS. In theory, TMOs-SnS have good potential for application in H
$_{\mathbf {{2}}}$
O adsorption and atmospheric icing monitoring.