论文标题
揭示2D单层WSE $ _2 $过渡金属二进制二分基因的优越的电催化性能，以提高h $ _2 $进化反应
Revealing the Superior Electrocatalytic Performance of 2D Monolayer WSe$_2$ Transition Metal Dichalcogenide for Efficient H$_2$ Evolution Reaction
论文作者
论文摘要
h $ _2 $进化反应（她）需要一个电催化剂来减少有效产生h $ _2 $的反应障碍。铂类金属（PGM）元素（例如PT，PD等）及其衍生物对她显示出极好的电催化活性。 PGM元素的高成本和缺乏可用性给其广泛的商业应用带来了限制，因此发现具有较低可能的反应屏障的贵金属电催化剂至关重要。二维过渡金属二分法（2D TMD）已成为许多潜在应用（包括她）的巅峰材料组。在这项工作中，我们使用了第一个基于原理的杂化密度函数理论（DFT）来研究其结构，电子特性和她的电催化性能。通过使用非晶状体有限分子群集W $ _ {10} $ SE $ _ $ _ {21} $，研究了WSE $ _2 $的活跃位点的W-EDGE的Volmer-Heyrovsky和Volmer-Tafel反应机制。我们的研究表明，原始的2D单层WSE $ _2 $遵循Volmer-Heyrovsky或Volmer-Tafel反应机制，其在6.11、8.41和6.61 kcal/mol的单位低反应屏障期间在higration，Heyrovsky和Heyrovsky和Tafel exantition（Tafel eatsity fransition complate consection clastiation the of Fresection）均具有约6.11、8.41和6.61 kcal/mol。较低的反应障碍，高离职频率（TOF）〜4.24 x $ 10^6 $ sec $^{ - 1} $和8.86 x $ 10^7 $ sec $^{ - 1} $在Heyrovsky和Tafel反应步骤中，以及低Tafel Slope 29.58 mv.dec $^$^$^$^$^$ a的低tafel Slope $ a-2 $ a prist $替代PGM基电催化剂。
H$_2$ evolution reaction (HER) requires an electrocatalyst to reduce the reaction barriers for the efficient production of H$_2$. Platinum-group metal (PGM) elements such as Pt, Pd, etc. and their derivatives show excellent electrocatalytic activity for HER. The high cost and lack of availability of PGM elements bring constraints over their wide commercial applications, so discovering noble metal-free electrocatalysts with lower possible reaction barriers is paramount important. Two-Dimensional Transition Metal Dichalcogenides (2D TMDs) have emerged as a pinnacle group of materials for many potential applications, including HER. In this work, we have computationally designed a pristine 2D monolayer tungsten diselenide (WSe$_2$) TMD using the first principle-based hybrid Density Functional Theory (DFT) to investigate its structural, electronic properties and the electrocatalytic performance for HER. The possible Volmer-Heyrovsky and Volmer-Tafel reaction mechanisms for HER at the W-edge of the active site of WSe$_2$ were studied by using a non-periodic finite molecular cluster model W$_{10}$Se$_{21}$. Our study shows that the pristine 2D monolayer WSe$_2$ follows either the Volmer-Heyrovsky or the Volmer-Tafel reaction mechanisms with a single-digit low reaction barrier about 6.11, 8.41 and 6.61 kcal/mol during the solvent phase calculations of H-migration, Heyrovsky and Tafel transition (TS) states, respectively. The lower reaction barriers, high turnover frequency (TOF) ~ 4.24 x $10^6$ sec$^{-1}$ and 8.86 x $10^7$ sec$^{-1}$ during the Heyrovsky and Tafel reaction steps and the low Tafel slope 29.58 mV.dec$^{-1}$ confirm that the pristine 2D monolayer WSe$_2$ might be a promising alternative to PGM based electrocatalyst.
