通过调整碳/氮比提高碳氮化物在整体水分离中的催化性能：理论研究

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-12 DOI:10.1016/j.cplett.2024.141750

Afshan Mohajeri, Fatemeh Ansari

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引用次数: 0

摘要

我们通过控制氮化碳材料的碳氮比及其形态结构，系统地研究了氮化碳材料的催化活性。我们从理论上评估了 C4N、C3N、C2N、CN 和 C3N4 五种不同碳氮比的氮化碳对氢进化反应（HER）和氧进化反应（OER）的电催化活性。结果表明，OER 过电位随着氮含量的增加而降低，在 CN 中达到最低值。我们的研究结果表明，氯化萘是一种双功能电催化剂，具有可接受的性能，对 OER 和 HER 的过电位分别为 0.76 和 0.05 V。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Boosting the catalytic performance of carbon nitrides for overall water splitting by tuning the C/N ratio: A theoretical investigation

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Boosting the catalytic performance of carbon nitrides for overall water splitting by tuning the C/N ratio: A theoretical investigation

We systematically study the catalytic activity of carbon nitride materials by controlling the carbon-to-nitrogen ratio and engineering their morphological structure. The electrocatalytic activities of five types of carbon nitrides with different C/N ratios— C₄N, C₃N, C₂N, CN, and C₃N₄ — toward the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) are theoretically evaluated. The results show that the OER overpotential decreases as the nitrogen content increases, reaching its lowest value in CN. Our results highlight CN as a bifunctional electrocatalyst with acceptable performance with overpotentials of 0.76 and 0.05 V for OER and HER, respectively.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.