Theoretical Insights on ORR Activity of Sn-N-C Single-Atom Catalysts

过电位 催化作用 石墨烯 密度泛函理论 质子交换膜燃料电池 Atom(片上系统) 材料科学 纳米技术 反应性(心理学) 金属 过渡金属 铂金 化学 组合化学 化学工程 计算化学 物理化学 电化学 电极 有机化学 计算机科学 冶金 嵌入式系统 病理 工程类 医学 替代医学
作者
Yuhui Zhang,Boyang Li,Yaqiong Su
出处
期刊:Molecules [Multidisciplinary Digital Publishing Institute]
卷期号:28 (14): 5571-5571 被引量:6
标识
DOI:10.3390/molecules28145571
摘要

The advancement of efficient and stable single-atom catalysts (SACs) has become a pivotal pursuit in the field of proton exchange membrane fuel cells (PEMFCs) and metal-air batteries (MABs), aiming to enhance the utilization of clean and sustainable energy sources. The development of such SACs has been greatly significant in facilitating the oxygen reduction reaction (ORR) process, thereby contributing to the progress of these energy conversion technologies. However, while transition metal-based SACs have been extensively studied, there has been comparatively less exploration of SACs based on p-block main-group metals. In this study, we conducted an investigation into the potential of p-block main-group Sn-based SACs as a cost-effective and efficient alternative to platinum-based catalysts for the ORR. Our approach involved employing density functional theory (DFT) calculations to systematically examine the catalyst properties of Sn-based N-doped graphene SACs, the ORR mechanism, and their electrocatalytic performance. Notably, we employed an H atom-decorated N-based graphene matrix as a support to anchor single Sn atoms, creating a contrast catalyst to elucidate the differences in activity and properties compared to pristine Sn-based N-doped graphene SACs. Through our theoretical analysis, we gained a comprehensive understanding of the active structure of Sn-based N-doped graphene electrocatalysts, which provided a rational explanation for the observed high four-electron reactivity in the ORR process. Additionally, we analyzed the relationship between the estimated overpotential and the electronic structure properties, revealing that the single Sn atom was in a +2 oxidation state based on electronic analysis. Overall, this work represented a significant step towards the development of efficient and cost-effective SACs for ORR which could alleviate environmental crises, advance clean and sustainable energy sources, and contribute to a more sustainable future.
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