Ni decorated ReS2 monolayer as gas sensor or adsorbent for agricultural greenhouse gases NH3, NO2 and Cl2: A DFT study

With the rapid increase in the level of agricultural modernization, a higher level of intelligence in agricultural greenhouses is required. In this paper, to detect harmful gases (NO2, NH3, SO2, Cl2, H2S and C2H4) in agricultural greenhouses, a monolayer model of ReS2 with intrinsic and transition-metal nickel decorations has been developed based on first-principle calculations. The metal Ni is decorated above the lattice and binds to the three S atoms with a minimum binding energy. The adsorption performance of Ni-ReS2 on agricultural greenhouse gases were investigated in terms of structural parameters, electronic properties, density of states, sensitivity and recovery time. The high sensitivity of Ni-ReS2 to NO2 indicates good gas-sensitive properties. The significant upward shift of both the bottom of the conduction band and the top of the valence band in the NH3/Ni-ReS2 adsorption model suggests that Ni-ReS2 can be a gas-sensitive material for the detection of NH3. The Cl2/Ni-ReS2 system has the largest work function and desorption time and can be developed as a gas adsorbent. This study provides theoretical guidance to explore the potential application of Ni-ReS2 for gas detection and cleaning in agricultural greenhouses. •The optimal structure of Ni-ReS2 monolayer was absorbed above the TS site of pristine ReS2 monolayer.•By analyzing the changes of Geometric, Density of States, work function, recovery time and electronic properties before and after gas adsorption, the effect of metal doping on the electron distribution of the system was investigated from the atomic point of view.•Ni-ReS2 exhibits significantly good adsorption performance to agricultural greenhouse gases (NH3, NO2 and Cl2).•Results of desorption time further demonstrate the excellent application prospect of Ni-ReS2 monolayer in gas adsorbent for cleaning Cl2 gas and the Ni-ReS2 for detecting NH3 and NO2.