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推进电化学降解:使用单原子过渡金属催化剂的二维SiP层结构的效率

Qingyu Li¹, Weiguo Li¹, Diwen Liu²

¹College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China; Fujian Key Laboratory of Polymer Materials, College of Materials Science and Engineering, Fujian Normal University, Fuzhou 350007.

Journal of colloid and interface science

|April 30, 2024

概括

这项研究探讨了有效的降解反应 (NRR) 的单原子催化剂. 在SiP$_{V}$上的,,和显示出卓越的性能,为氨合成提供了一条新的途径.

科学领域:

材料科学材料科学材料科学
催化剂是一种催化剂.
计算化学计算化学

背景情况:

单原子催化剂 (SAC) 提供高原子利用率和增强的活性,用于电催化降低.
通过降解反应 (NRR) 开发有效的氨基合成催化剂对于可持续的农业和化学工业至关重要.

研究的目的:

在有缺陷的二维SiP_{V}$上系统地选过渡金属 (TMs) 作为单原子催化剂,用于降解反应 (NRR).
确定有希望的SACs,以增强氨合成,具有较低的超潜力和高选择性.

主要方法:

采用第一原理计算,对有缺陷的二维SiP$_{V}$结构上的18种过渡金属进行了研究.
描述符 ΔG$_{*N}$ 是为了分析NRR中间体和建立火山图表而引入的.
使用Ab Initio分子动力学 (AIMD) 模拟来验证催化剂稳定性.

主要成果:

确定Mo@SiP_{V}$,Nb@SiP_{V}$,Ta@SiP_{V}$和W@SiP_{V}$是具有显著较低限制潜力的优越催化剂 (-0.15到-0.49 V).
在限制电压和活跃中心TM原子的E$_{d}$描述符之间发现了线性关系.
这四种已识别的催化剂表现出高稳定性和NRR对进化反应 (HER) 的选择性.

结论:

2D TM@SiP$_{V}$ (TM = Mo, Nb, Ta, W) 单原子催化剂对高效的降解电催化具有很强的潜力.
描述符为预测NRR催化剂性能提供了一种可靠的方法.
这项工作为设计用于氨合成的先进单原子催化剂提供了一个计算策略.

关键词:

有缺陷的二维SiP (V) 层结构.第一个原则计算计算.的还原反应反应一个原子的催化剂.过渡金属是一种过渡金属.

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