Lin Long, Xue Chaowen, Li Xinchun, Tao Hualong, Su Linlin
Henan Key Laboratory of Materials on Deep-Earth Engineering, School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, Henan, China.
School of Mathematics and Informatics, Henan Polytechnic University, Jiaozuo 454000, China.
Langmuir. 2023 Sep 12;39(36):12662-12670. doi: 10.1021/acs.langmuir.3c01320. Epub 2023 Aug 31.
This paper reports the adsorption of toxic gases (NO, SO, and NH) on a MoSeTe structure based on first principles. It was found that the gas (NO, SO, and NH) adsorption on a pure MoSeTe monolayer was weak; however, the adsorption performance of these gas molecules on transition-metal-atom-supported MoSeTe monolayers (TM-MoSeTe) was better than that on pure MoSeTe monolayers. In addition, there was more charge transfer between gas molecules and TM-MoSeTe. By comparing the adsorption energy and charge transfer values, the trend of adsorption energy and charge transfer in the adsorption of NO and SO was determined to be Fe-MoSeTe > Co-MoSeTe > Ni-MoSeTe. For the adsorption of NH, the effect trend was as follows: Co-MoSeTe > Ni-MoSeTe > Fe-MoSeTe. Finally, by comparing their response times, the better gas sensor was selected. The Ni-MoSeTe system is suitable for NO gas sensors, and the Fe-MoSeTe and Co-MoSeTe systems are suitable for SO gas sensors. The Fe-MoSeTe, Co-MoSeTe, and Ni-MoSeTe systems are all suitable for NH gas sensors. Janus transition-metal dichalcogenides have the potential to be used as gas-sensing and scavenging materials.
本文基于第一性原理报道了有毒气体（NO、SO和NH）在MoSeTe结构上的吸附情况。研究发现，气体（NO、SO和NH）在纯MoSeTe单层上的吸附较弱；然而，这些气体分子在过渡金属原子支撑的MoSeTe单层（TM-MoSeTe）上的吸附性能优于在纯MoSeTe单层上的吸附性能。此外，气体分子与TM-MoSeTe之间存在更多的电荷转移。通过比较吸附能和电荷转移值，确定了NO和SO吸附过程中吸附能和电荷转移的趋势为Fe-MoSeTe > Co-MoSeTe > Ni-MoSeTe。对于NH的吸附，影响趋势如下：Co-MoSeTe > Ni-MoSeTe > Fe-MoSeTe。最后，通过比较它们的响应时间，选择了性能更好的气体传感器。Ni-MoSeTe体系适用于NO气体传感器，Fe-MoSeTe和Co-MoSeTe体系适用于SO气体传感器。Fe-MoSeTe、Co-MoSeTe和Ni-MoSeTe体系均适用于NH气体传感器。Janus过渡金属二硫属化物有潜力用作气敏和清除材料。
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