原始Sn3C2单层和不同过渡金属原子(TM-Sn3C2,其中TM=Fe,Co,Ni,Cu,Ru,Rh,使用范德华校正的密度泛函理论研究了Pd和Ag)。使用Sn3C2单层作为CO的传感器或吸附剂的理解和潜力,CO2,NO,通过计算吸附和解吸能量来评估NO2和SO2气体分子。根据计算出的吸附能,我们发现,原始的Sn3C2单层和3dTM具有理想的特性,用于去除所考虑的分子,基于它们的高吸附能,然而,4DTM适用于可恢复的传感器。我们应用了Arrhenius型方程来评估原始分子和Sn3C2单层上TM吸附原子解吸的恢复时间。我们发现,与0至-1eV(弱物理吸附)和低于-2eV(强化学吸附)的吸附能相比,分子的-1至-2eV的负吸附能导致在合理温度下更容易回收吸附的气体。因此,我们获得了Rh-Sn3C2,Ru-Sn3C2,Pd-Sn3C2,Pd-Sn3C2和Rh-Sn3C2单层是CO的良好可回收清除剂,CO2,NO,NO2和SO2分子。当前的理论计算为TM吸附原子对结构的影响提供了新的见解,电子,Sn3C2单层和不同过渡金属吸附原子的磁性以及它们作为气体传感器/清除剂的应用。
The gas sensing properties of pristine Sn3C2monolayer and different transition metal adatom (TM-Sn3C2, where TM = Fe, Co, Ni, Cu, Ru, Rh, Pd and Ag) was investigated using van der Waals corrected density functional theory. The understanding and potential of use of Sn3C2monolayers as sensors or adsorbent for CO, CO2, NO, NO2and SO2gaseous molecules is evaluated by calculating the adsorption and desorption energetics. From the calculated adsorption energies, we found that the pristine Sn3C2monolayer and 3dTM has desirable properties for removal of the considered molecules based on their high adsorption energy, however the 4dTM is applicable as recoverable sensors. We applied an Arrhenius-type equation to evaluate the recovery time for the desorption of the molecules on the pristine and TM adatom on Sn3C2monolayer. We found that the negative adsorption energies from -1 to -2 eV of the molecules resulted in easier recovery of the adsorbed gases at reasonable temperatures compared to adsorption energies in between 0 and -1 eV (weakly physiosorbed) and below -2 eV (strongly chemisorbed). Hence, we obtained that the Rh-Sn3C2, Ru-Sn3C2, Pd-Sn3C2, Pd-Sn3C2, and Rh-Sn3C2monolayers are good recoverable scavengers for the CO, CO2, NO, NO2, and SO2molecules. The current theoretical calculations provide new insight on the effect of TM adatoms on the structural, electronic, and magnetic properties of the Sn3C2monolayer and different transition metal adatom as well as shed light on their application as gas sensors/scavengers.