Li Huili, Fu Ling, He Chaozheng, Huo Jinrong, Yang Houyong, Xie Tingyue, Zhao Guozheng, Dong Guohui
Key Laboratory of Magnetic Molecules, Magnetic Information Materials Ministry of Education, The School of Chemistry and Material Science, Shanxi Normal University, Linfen, China.
College of Agricultural Engineering, Nanyang Normal University, Nanyang, China.
Front Chem. 2021 Apr 16;8:605311. doi: 10.3389/fchem.2020.605311. eCollection 2020.
Based on the first principles of density functional theory, the adsorption behavior of HCO on original monolayer MoS and Zn doped monolayer MoS was studied. The results show that the adsorption of HCO on the original monolayer MoS is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS, where the ZnMo small clusters made the surface have high selectivity. The adsorption behavior of HCO on Zn doped monolayer MoS can be divided into two situations. When the H-end of HCO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15 eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of HCO molecule is downward, the interaction between HCO and the doped MoS is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98 eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS monolayer, which can be used to detect the adsorbed HCO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS gas sensor.
基于密度泛函理论的第一性原理，研究了HCO在原始单层MoS和Zn掺杂单层MoS上的吸附行为。结果表明，HCO在原始单层MoS上的吸附非常弱，吸附后基底的电子结构变化很小。Zn掺杂单层MoS后形成了一种新型的表面单簇催化剂，其中ZnMo小簇使表面具有高选择性。HCO在Zn掺杂单层MoS上的吸附行为可分为两种情况。当吸附结构中HCO分子的H端向下时，吸附能仅为0.11和0.15电子伏特，吸附后基底的电子结构变化较小。当HCO分子的O端向下时，HCO与掺杂MoS之间的相互作用很强，导致化学吸附，吸附能为0.80和0.98电子伏特。对于O端向下的结构，吸附明显在带隙中引入了新的杂质态或导致了原始杂质态的重新分布。所有这些都可能导致掺杂MoS单层化学性质的变化，可用于检测吸附的HCO分子。结果表明，引入适当的掺杂剂可能是提高MoS气体传感器性能的一种可行方法。
