The direct synthesis of hydrogen peroxide (H₂O₂) via a two-electron oxygen reduction reaction (2e-ORR) in acidic media has emerged as a green process for the production of this valuable chemical. However, such an approach employs expensive noble-metal-based electrocatalysts, which severely undermines its feasibility when implemented on an industrial scale. Herein, based on density functional theory computations and microkinetic modeling, we demonstrate that a novel two-dimensional (2D) material, namely a 1T′-MoTe₂ monolayer, can serve as an efficient non-precious electrocatalyst to facilitate the 2e-ORR. The 1T′-MoTe₂ monolayer is a stable 2D crystal that can be easily produced through exfoliation techniques. The surface-exposed Te sites of the 1T′-MoTe₂ monolayer exhibit a favorable OOH* binding energy of 4.24 eV, resulting in a rather high basal plane activity toward the 2e-ORR. Importantly, kinetic computations indicate that the 1T'-MoTe₂ monolayer preferentially promotes the formation of H₂O₂ over the competing four-electron ORR step. These desirable characteristics render 1T′-MoTe₂ a promising candidate for catalyzing the electrochemical reduction of O₂ to H₂O₂.

在酸性介质中通过双电子氧还原反应 (2e-ORR)直接合成过氧化氢 (H ₂ O ₂ )已成为生产这种有价值化学品的绿色工艺。然而，这种方法使用昂贵的贵金属基电催化剂，这严重破坏了其在工业规模上实施时的可行性。在此，基于密度泛函理论计算和微动力学建模，我们证明了一种新型二维（2D）材料，即 1T'-MoTe ₂单层，可以作为一种有效的非贵重电催化剂来促进 2e-ORR。1T'-MoTe ₂单层是一种稳定的二维晶体，​​可以通过剥离技术轻松生产。1T'-MoTe ₂单层的表面暴露的Te位点表现出4.24 eV的有利OOH*结合能，导致对2e-ORR具有相当高的基面活性。重要的是，动力学计算表明，1T'-MoTe ₂单层比竞争的四电子 ORR 步骤优先促进 H ₂ O _{2的形成。}这些理想的特性使1T'-MoTe _{2成为催化O 2}电化学还原为H ₂ O ₂的有希望的候选者。