动力学
单层
工作职能
过渡金属
吸附
氧气
密度泛函理论
表面能
材料科学
金属
能量学
化学
物理化学
无机化学
动能
表面扩散
化学工程
化学物理
X射线光电子能谱
氧化物
计算化学
热力学
纳米技术
催化作用
物理
有机化学
量子力学
作者
K. C. Santosh,Roberto Longo,Robert B. Wallace,Kyeongjae Cho
摘要
In this work, surface oxidation of monolayer MoS2 (one of the representative semiconductors in transition-metal dichalcogenides) has been investigated using density functional theory method. Oxygen interaction with MoS2 shows that, thermodynamically, the surface tends to be oxidized. However, the dissociative absorption of molecular oxygen on the MoS2 surface is kinetically limited due to the large energy barrier at low temperature. This finding elucidates the air stability of MoS2 surface in the atmosphere. Furthermore, the presence of defects significantly alters the surface stability and adsorption mechanisms. The electronic properties of the oxidized surface have been examined as a function of oxygen adsorption and coverage as well as substitutional impurities. Our results on energetics and kinetics of oxygen interaction with the MoS2 monolayer are useful for the understanding of surface oxidation, air stability, and electronic properties of transition-metal dichalcogenides at the atomic scale.
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