Opoku Francis, Govender Penny P
Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa.
J Mol Model. 2021 May 7;27(6):158. doi: 10.1007/s00894-021-04770-9.
The detection of SF decomposition products plays a significant part in identifying and assessing the electric discharge faults in SF insulation equipment. We performed dispersion corrected density functional theory calculations to study the adsorption performance of CoOOH upon SO, SF, SOF, CF, and SOF toxic gases, to investigate their potential application as a gas sensor. The results clearly show a weak force between the CoOOH sheet, and the molecular gas with moderate adsorption strength enhances the desorption processes. According to Löwdin charge population analysis, electrons transfer from the molecular gas to the CoOOH surface, where the molecular gas behaves like an electron donor. The lower bandgap energy of the adsorption systems compared with pristine CoOOH significantly increases its electrical conductivity and gas sensing performance. The higher charge transfer and adsorption energy of the SOF adsorption system compared with the other four molecular gas is due to orbital hybridization around the Fermi energy. The theoretical computed adsorption energy with ultrahigh sensitivity and fast recovery time suggests that SF decomposed gases reusability is achieved with CoOOH as a resistance-type gas sensor.
检测六氟化硫（SF）分解产物在识别和评估SF绝缘设备中的放电故障方面起着重要作用。我们进行了色散校正密度泛函理论计算，以研究氢氧化钴（CoOOH）对二氧化硫（SO）、六氟化硫（SF）、四氟化亚硫酰（SOF）、二氟化硫（CF）和四氟化硫酰（SOF）等有毒气体的吸附性能，探讨其作为气体传感器的潜在应用。结果清楚地表明，CoOOH片层与分子气体之间的作用力较弱，具有适度吸附强度的分子气体增强了解吸过程。根据洛丁电荷布居分析，电子从分子气体转移到CoOOH表面，分子气体在该表面表现为电子供体。与原始CoOOH相比，吸附体系较低的带隙能量显著提高了其电导率和气敏性能。与其他四种分子气体相比，SOF吸附体系具有更高的电荷转移和吸附能量，这是由于费米能级附近的轨道杂化所致。理论计算的吸附能量具有超高灵敏度和快速恢复时间，表明以CoOOH作为电阻型气体传感器可实现SF分解气体的可重复使用性。
