掺硼 X-石墨烯纳米片（X = N、P 和 S）电催化剂氧还原反应的第一原理研究

IF 4.1 3区化学 Q1 CHEMISTRY, ANALYTICAL Journal of Electroanalytical Chemistry Pub Date : 2024-11-07 DOI:10.1016/j.jelechem.2024.118778

Ravi Kumar

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引用次数: 0

摘要

硼掺杂的 X-石墨烯纳米片（X = N、P 和 S）中的异质原子在催化剂表面产生活性位点，使其对燃料电池应用中至关重要的电催化氧还原反应（ORR）具有探索意义。本研究利用密度泛函理论探讨了三种不同的掺硼 X-石墨烯纳米片（X = N、P 和 S）电催化剂在酸性介质中的氧还原反应过程。对结构、能量曲线、NBO、FMO 和 DOS 图进行了概念性分析。研究结果表明，掺硼的 P 石墨烯纳米片具有优异的催化性能，最有利于 ORR 的发生。

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First principle studies of oxygen reduction reaction on boron doped X-graphene nanoflakes (X = N, P and S) electrocatalysts

Heteroatoms in boron doped X-graphene nanoflakes (X = N, P and S) generate active site on the surface of catalysts; make it interesting to explore for electrocatalytic oxygen reduction reaction (ORR) which is vital for fuel cell applications. Comparative ORR processes on three different boron doped X-graphene nanoflakes (X = N, P and S) electrocatalysts in acidic medium is explored in this study using the density functional theory. The conceptual analysis of structure, energy profile, NBO, FMO and DOS plots is presented. Our results revealed that boron doped P-graphene nanoflakes has excellent catalytic performance and favors the ORR the most.

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来源期刊

Journal of Electroanalytical Chemistry 化学-电化学

CiteScore

7.80

自引率

6.70%

发文量

912

审稿时长

2.4 months

期刊介绍： The Journal of Electroanalytical Chemistry is the foremost international journal devoted to the interdisciplinary subject of electrochemistry in all its aspects, theoretical as well as applied. Electrochemistry is a wide ranging area that is in a state of continuous evolution. Rather than compiling a long list of topics covered by the Journal, the editors would like to draw particular attention to the key issues of novelty, topicality and quality. Papers should present new and interesting electrochemical science in a way that is accessible to the reader. The presentation and discussion should be at a level that is consistent with the international status of the Journal. Reports describing the application of well-established techniques to problems that are essentially technical will not be accepted. Similarly, papers that report observations but fail to provide adequate interpretation will be rejected by the Editors. Papers dealing with technical electrochemistry should be submitted to other specialist journals unless the authors can show that their work provides substantially new insights into electrochemical processes.