过电位
过渡金属
催化作用
分解水
化学吸附
材料科学
氢
化学物理
析氧
单层
吸附
吉布斯自由能
曲率
化学工程
纳米技术
化学
物理化学
热力学
几何学
电化学
电极
数学
有机化学
生物化学
工程类
物理
光催化
作者
Weiwei Liu,Youchao Kong,Bo Wang,Xiaoshuang Li,Pengfei Liu,Alain R. Puente Santiago,Tianwei He
出处
期刊:Nanomaterials
[MDPI AG]
日期:2021-11-23
卷期号:11 (12): 3173-3173
被引量:8
摘要
Generating clean and sustainable hydrogen from water splitting processes represent a practical alternative to solve the energy crisis. Ultrathin two-dimensional materials exhibit attractive properties as catalysts for hydrogen production owing to their large surface-to-volume ratios and effective chemisorption sites. However, the catalytically inactive surfaces of the transition metal dichalcogenides (TMD) possess merely small areas of active chemical sites on the edge, thus decreasing their possibilities for practical applications. Here, we propose a new class of out-of-plane deformed TMD (cTMD) monolayer to anchor transition metal atoms for the activation of the inert surface. The calculated adsorption energy of metals (e.g., Pt) on curved MoS2 (cMoS2) can be greatly decreased by 72% via adding external compressions, compared to the basal plane. The enlarged diffusion barrier energy indicates that cMoS2 with an enhanced fixation of metals could be a potential candidate as a single atom catalyst (SAC). We made a well-rounded assessment of the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), which are two key processes in water splitting. The optimized Gibbs free energy of 0.02 for HER and low overpotential of 0.40 V for OER can be achieved when the proper compression and supported metals are selected. Our computational results provide inspiration and guidance towards the experimental design of TMD-based SACs.
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