DFT-guided synthesis of N, B dual-doped porous carbon from saccharina japonica for enhanced oxygen reduction catalysis.

IF 3.8 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Frontiers in Chemistry Pub Date : 2024-11-06 eCollection Date: 2024-01-01 DOI:10.3389/fchem.2024.1478560

Junjie Zhang, Chao Wu, Jilong Wang, Maosong Xia, Shixin Li, Long Liu, Wuguo Wei, Xing Peng

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Abstract

Introduction: The oxygen reduction reaction (ORR) is a crucial determinant of the energy transformation capacity of fuel cells. This study investigates the performance of N and B dual-doped carbon in ORR.

Methods: Six models using density functional theory (DFT) are developed to compare the performance of different doping strategies. A highly efficient dual-doped carbon ORR catalyst (S-850-1) is synthesized from Saccharina japonica, containing 4.54 at% N and 1.05 at% B atom.

Results: Electrochemical analysis reveals that S-850-1 significantly outperforms the nitrogen mono-doped carbon S-850, exhibiting a higher half-wave potential of 0.861 V and a greater limited current density of -5.60 mA cm⁻², compared to S-850's 0.838 V and -5.24 mA cm⁻². Furthermore, S-850-1 surpasses the performance of 20% Pt/C, demonstrating enhanced durability and exceptional resistance to CO and methanol. The 1.40 V open circuit voltage produced by S-850-1 when integrated into a Zn-air battery can power an LED light.

Discussion: Both theoretical and practical evaluations validate the excellent ORR performance of nitrogen and boron dual-doped carbon, as evidenced by the agreement between the electrochemical results and DFT calculations. This work not only extends the range of ORR catalysts derived from biomass but also provides guidance on creating and producing affordable, effective catalysts that utilize natural resources.

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DFT 引导合成 N、B 双掺杂多孔炭，用于增强氧还原催化。

简介：氧还原反应（ORR）是决定燃料电池能量转换能力的关键因素：氧还原反应（ORR）是决定燃料电池能量转化能力的关键因素。本研究探讨了 N 和 B 双掺杂碳在 ORR 中的性能：方法：利用密度泛函理论（DFT）建立了六个模型，以比较不同掺杂策略的性能。方法：利用密度泛函理论（DFT）建立了六个模型，比较了不同掺杂策略的性能。从蔗糖中合成了一种高效的双掺杂碳 ORR 催化剂（S-850-1），其中含有 4.54% 的 N 原子和 1.05% 的 B 原子：电化学分析表明，S-850-1 的性能明显优于氮单掺杂碳 S-850，与 S-850 的 0.838 V 和 -5.24 mA cm-2 相比，S-850-1 表现出更高的半波电位（0.861 V）和更大的有限电流密度（-5.60 mA cm-2）。此外，S-850-1 还超越了 20% Pt/C 的性能，显示出更强的耐用性和优异的抗 CO 和甲醇性能。S-850-1 集成到锌空气电池中产生的 1.40 V 开路电压可为 LED 灯供电：理论和实践评估都验证了氮硼双掺杂碳卓越的 ORR 性能，电化学结果和 DFT 计算结果之间的一致性也证明了这一点。这项工作不仅扩大了从生物质中提取的 ORR 催化剂的范围，还为利用自然资源创造和生产经济、有效的催化剂提供了指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

期刊介绍： Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide. Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”. All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.