Obodo K O, Ouma C N M, Obodo J T, Gebreyesus G, Rai D P, Ukpong A M, Bouhafs B
HySA Infrastructure Centre of Competence, Faculty of Engineering, North-West University (NWU), P. Bag X6001, Potchefstroom, 2520, South Africa.
Physics Department, University of Nigeria, Nsukka, Nigeria.
Nanotechnology. 2021 Jun 9;32(35). doi: 10.1088/1361-6528/ac04d0.
The gas sensing properties of pristine SnCmonolayer and different transition metal adatom (TM-SnC, 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 SnCmonolayers as sensors or adsorbent for CO, CO, NO, NOand SOgaseous molecules is evaluated by calculating the adsorption and desorption energetics. From the calculated adsorption energies, we found that the pristine SnCmonolayer and 3TM has desirable properties for removal of the considered molecules based on their high adsorption energy, however the 4TM 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 SnCmonolayer. 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-SnC, Ru-SnC, Pd-SnC, Pd-SnC, and Rh-SnCmonolayers are good recoverable scavengers for the CO, CO, NO, NO, and SOmolecules. The current theoretical calculations provide new insight on the effect of TM adatoms on the structural, electronic, and magnetic properties of the SnCmonolayer and different transition metal adatom as well as shed light on their application as gas sensors/scavengers.
利用范德华修正密度泛函理论研究了原始SnC单层和不同过渡金属吸附原子（TM-SnC，其中TM = Fe、Co、Ni、Cu、Ru、Rh、Pd和Ag）的气敏特性。通过计算吸附和解吸能量，评估了SnC单层作为CO、CO、NO、NO和SO气态分子传感器或吸附剂的理解和潜在用途。从计算出的吸附能来看，我们发现原始SnC单层和3TM因其高吸附能而具有去除所考虑分子的理想特性，然而4TM可作为可恢复传感器。我们应用阿仑尼乌斯型方程来评估原始SnC单层和TM吸附原子上分子解吸的恢复时间。我们发现，与0到-1 eV（弱物理吸附）和低于-2 eV（强化学吸附）之间的吸附能相比，分子-1到-2 eV的负吸附能导致在合理温度下更容易恢复吸附的气体。因此，我们得出Rh-SnC、Ru-SnC、Pd-SnC、Pd-SnC和Rh-SnC单层是CO、CO、NO、NO和SO分子的良好可恢复清除剂。当前的理论计算为TM吸附原子对SnC单层和不同过渡金属吸附原子的结构、电子和磁性特性的影响提供了新的见解，并揭示了它们作为气体传感器/清除剂的应用。
