Effect of Pt clusters on hydrogen adsorption behaviors of cup-stacked carbon nanotubes: a DFT study

IF 5.5 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Carbon Letters Pub Date : 2024-03-27 DOI:10.1007/s42823-024-00707-3

Yongxin Wang, Jing Ding, Fengxia Deng, Huanpeng Liu

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Abstract

In this paper, the formation and characterization of Pt₂, Pt₃ as well as Pt₄ atomic clusters in cup-stacked carbon nanotubes (CSCNTs) are evaluated by DFT to examine the adsorption capacity under the clusters. The results show that the Pt clusters move toward the bottom edge or form rings in the optimized stable structure. Pt far from the carbon substrate possesses more active electrons and adsorption advantages. The three clusters can adsorb up to 17, 18, and 16 hydrogen molecules. Loading metal clusters at the bottom edge maintains a relatively good adsorption property despite the low binding energy through comparative studies. The adsorption capacity does not increase with the number of Pt for metal aggregation reducing the hydrogen adsorption area thus impacting the hydrogen storage ability and the aggregation phenomenon limiting the action of Pt metal. During adsorption, chemisorption occurs only in the Pt₂ cluster, while multiple hydrogen molecules achieve physiochemical adsorption in the Pt₃ and Pt₄ clusters. Compared with the atomic loading of the dispersion system in equal quantities, the dispersion system features higher molecular stability and can significantly reduce the energy of the carbon substrates, providing more sites for hydrogen adsorption in space.

Graphical abstract

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铂团簇对杯状堆叠碳纳米管氢吸附行为的影响：一项 DFT 研究

摘要本文通过 DFT 评估了杯状堆积碳纳米管（CSCNTs）中 Pt2、Pt3 和 Pt4 原子团簇的形成和特性，考察了团簇下的吸附能力。结果表明，在优化的稳定结构中，铂团簇向底部边缘移动或形成环状。远离碳基底的铂具有更多的活性电子和吸附优势。三个簇分别可以吸附多达 17、18 和 16 个氢分子。通过比较研究，在底部边缘加入金属簇，尽管结合能较低，但仍能保持相对较好的吸附性能。吸附容量并不随着铂的数量增加而增加，因为金属聚集减少了氢的吸附面积，从而影响了储氢能力，而且聚集现象限制了铂金属的作用。在吸附过程中，化学吸附只发生在 Pt2 团簇中，而多个氢分子在 Pt3 和 Pt4 团簇中实现了生化吸附。与等量原子负载分散体系相比，分散体系具有更高的分子稳定性，能显著降低碳基底的能量，为氢在空间的吸附提供更多的位点。图表摘要

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来源期刊

Carbon Letters CHEMISTRY, MULTIDISCIPLINARY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

7.30

自引率

20.00%

发文量

118

期刊介绍： Carbon Letters aims to be a comprehensive journal with complete coverage of carbon materials and carbon-rich molecules. These materials range from, but are not limited to, diamond and graphite through chars, semicokes, mesophase substances, carbon fibers, carbon nanotubes, graphenes, carbon blacks, activated carbons, pyrolytic carbons, glass-like carbons, etc. Papers on the secondary production of new carbon and composite materials from the above mentioned various carbons are within the scope of the journal. Papers on organic substances, including coals, will be considered only if the research has close relation to the resulting carbon materials. Carbon Letters also seeks to keep abreast of new developments in their specialist fields and to unite in finding alternative energy solutions to current issues such as the greenhouse effect and the depletion of the ozone layer. The renewable energy basics, energy storage and conversion, solar energy, wind energy, water energy, nuclear energy, biomass energy, hydrogen production technology, and other clean energy technologies are also within the scope of the journal. Carbon Letters invites original reports of fundamental research in all branches of the theory and practice of carbon science and technology.