A DFT investigation of hydrogen adsorption onto the Al-decorated heptazine-based g-C3N4 nanotubes

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-10-02 DOI:10.1016/j.susc.2025.122858

Kanthira Kaewsud , Beate Paulus , Viwat Vchirawongkwin , Vithaya Ruangpornvisuti

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Abstract

The adsorption of multiple hydrogen molecules on two different types of heptazine-based graphitic carbon nitride nanotubes (hg‒C₃N₄‒NTs), namely armchair (3,3) and zigzag (6,0) hg‒C₃N₄‒NTs, decorated with Al atom, was investigated using the periodic DFT method. The first hydrogen molecule adsorbed on all outer surfaces of Al-decorated hg‒C₃N₄‒NTs was found to be a dissociative H₂ chemisorption and exhibited significantly stronger interaction than subsequent hydrogen molecules (the second to fourth). Notably, the first hydrogen molecule adsorbed on Al-decorated on armchair (3,3) and zigzag (6,0) hg‒C₃N₄‒NTs demonstrated high potential for hydrogen storage, with the strongest chemisorption observed on Al-decorated zigzag (6,0) hg‒C₃N₄‒NT, which exhibited an adsorption energy of -1.89 eV. Furthermore, the corresponding pristine armchair (3,3) and zigzag (6,0) hg‒C₃N₄‒NTs can serve as representative molecular models for the hg‒C₃N₄‒NTs.

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al修饰的七嗪基g-C3N4纳米管吸附氢的DFT研究

采用周期DFT方法研究了两种不同类型的七嗪基石墨氮化碳纳米管（hg-C3N4-NTs），即扶手状（3,3）和锯齿状（6,0）的Al原子修饰的hg-C3N4-NTs对多个氢分子的吸附。第一个氢分子吸附在al修饰的hg-C3N4-NTs的所有外表面，被发现是解离的H2化学吸附，并表现出比随后的氢分子（第二到第四）更强的相互作用。值得注意的是，第一个氢分子吸附在扶手椅（3,3）和锯齿形（6,0）hg-C3N4-NT上，表现出较高的储氢潜力，其中锯齿形（6,0）hg-C3N4-NT的化学吸附最强，吸附能为-1.89 eV。此外，相应的原始扶手椅（3,3）和之字形（6,0）可以作为hg-C3N4-NTs的代表性分子模型。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.