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Enhanced oxygen evolution reaction activity on two-dimensional vdW ferromagnetic Cr2Ge2Te6 through synergism between two active sites
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-27 , DOI: 10.1039/d4cp01941e Zongxiang Kang 1 , Wei Su 1 , Qiuhong Li 1 , Jingguo Hu 1 , Jing Pan 1
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-27 , DOI: 10.1039/d4cp01941e Zongxiang Kang 1 , Wei Su 1 , Qiuhong Li 1 , Jingguo Hu 1 , Jing Pan 1
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To design an efficient, low-cost, and easily recoverable oxygen evolution reaction (OER) electrocatalyst, this work focuses on two-dimensional vdW ferromagnetic Cr2Ge2Te6. Based on the density functional theory (DFT) calculations, the adsorption of oxygen-containing intermediates during the OER process will gradually decrease the bandgap of Cr2Ge2Te6, thus increasing its electrical conductivity. More importantly, we propose a two active sites synergistic mechanism through a hydroxyl-boosted pathway. With the combined action of the two active sites, the binding between the oxygen-containing intermediates and the surfaces is enhanced. The enhancement comes from dramatic charge-transfer-induced Te-3p and O-2p orbital enhancement. As a result, the overpotential of the OER reduces from 1.25 to 0.59 V. We hope these findings will pave the way for more experimental and theoretical research to explore the potential applications of two-dimensional vdW ferromagnetic materials in energy storage and conversion.
中文翻译：
通过两个活性位点之间的协同作用增强二维 vdW 铁磁 Cr2Ge2Te6 上的析氧反应活性
为了设计一种高效、低成本且易于回收的析氧反应（OER）电催化剂，本工作重点研究二维vdW铁磁Cr 2 Ge 2 Te 6 。根据密度泛函理论（DFT）计算，OER过程中含氧中间体的吸附会逐渐减小Cr 2 Ge 2 Te 6的带隙，从而增加其电导率。更重要的是，我们提出了通过羟基增强途径的两个活性位点协同机制。通过两个活性位点的联合作用，增强了含氧中间体与表面之间的结合。这种增强来自电荷转移引起的 Te-3p 和 O-2p 轨道的显着增强。结果，OER的过电势从1.25 V降低到0.59 V。我们希望这些发现将为更多的实验和理论研究铺平道路，以探索二维vdW铁磁材料在能量存储和转换中的潜在应用。
更新日期：2024-08-27
中文翻译：
通过两个活性位点之间的协同作用增强二维 vdW 铁磁 Cr2Ge2Te6 上的析氧反应活性
为了设计一种高效、低成本且易于回收的析氧反应（OER）电催化剂，本工作重点研究二维vdW铁磁Cr 2 Ge 2 Te 6 。根据密度泛函理论（DFT）计算，OER过程中含氧中间体的吸附会逐渐减小Cr 2 Ge 2 Te 6的带隙，从而增加其电导率。更重要的是，我们提出了通过羟基增强途径的两个活性位点协同机制。通过两个活性位点的联合作用，增强了含氧中间体与表面之间的结合。这种增强来自电荷转移引起的 Te-3p 和 O-2p 轨道的显着增强。结果，OER的过电势从1.25 V降低到0.59 V。我们希望这些发现将为更多的实验和理论研究铺平道路，以探索二维vdW铁磁材料在能量存储和转换中的潜在应用。
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