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1T′-MoTe2 monolayer: A promising two-dimensional catalyst for the electrochemical production of hydrogen peroxide
Chinese Journal of Catalysis ( IF 15.7 ) Pub Date : 2022-04-14 , DOI: 10.1016/s1872-2067(21)64007-x
Xiaoxu Sun 1 , Xiaorong Zhu 1 , Yu Wang 1 , Yafei Li 1
Affiliation  

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.



中文翻译:

1T'-MoTe2 单层:用于电化学生产过氧化氢的有前途的二维催化剂

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。

更新日期:2022-04-14
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