Porous tetra-graphene-like carbon nitride (CN) monolayer for hydrogen storage and CO2 detection

IF 8.3 2区工程技术 Q1 CHEMISTRY, PHYSICAL International Journal of Hydrogen Energy Pub Date : 2025-04-23 Epub Date: 2025-03-28 DOI:10.1016/j.ijhydene.2025.03.268

Yusuf Zuntu Abdullahi , Sohail Ahmad

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Abstract

Porous two-dimensional (2D) materials have the potential to be used in many energy harvesting applications, particularly carbon capture and hydrogen (H₂) storage. This study is motivated by the successful synthesis of porous graphene with pyridinic nitrogen at the pore edges for carbon capture. To illustrate the potential of newly predicted CN, C

_{2}

N, CNLi, and C

_{2}

NLi monolayers for CO

_{2}

capture and H₂ storage, we employ first-principles density functional theory (DFT) calculations. According to the stability tests, these CN, C

_{2}

N, CNLi, and C

_{2}

NLi monolayers are mechanically, energetically, dynamically, and thermally stable. Both Perdew–Burke–Ernzerhof (PBE) and Heyd–Scuseria–Ernzerhof (HSE06) band structure results indicate that these monolayers exhibit metallic property. Additionally, we explore the performance of CN monolayer for CO

_{2}

molecule detection. The findings suggest that moderate physiosorption characterizes the interaction between CO

_{2}

and the CN monolayer. The CN monolayer can potentially be used as a sensing material for CO

_{2}

molecule because of its considerable change in the work function and fast recovery time. Also, the performance of CNLi and C

_{2}

NLi monolayers has been explore for H₂ storage. It is revealed that single Li adsorption makes CNLi and C

_{2}

NLi surfaces well-suited for considerable number of H

_{2}

molecules uptake. Precisely, the CNLi and C

_{2}

NLi structures can store up to 30H

_{2}

molecules with an average E

_{a}

values of -0.17 and -0.13 eV/H

_{2}

, respectively. The H

_{2}

molecule storage capacities of CNLi@H

_{2}

and C

_{2}

NLi@H

_{2}

systems attain 7.50 wt% and 7.27 wt%, respectively at practical temperature and pressure. The estimated wt% values are higher than the 5.50 wt% target that needs to be reached by 2025. Our results demonstrate the potentials of CN monolayer and CNLi/C

_{2}

NLi structures as promising candidates for CO

_{2}

gas sensor and hydrogen storage applications.

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多孔四石墨烯类氮化碳（CN）单层用于储氢和CO2检测

多孔二维（2D）材料有潜力用于许多能量收集应用，特别是碳捕获和氢（H2）储存。这项研究的动机是成功合成了多孔石墨烯，在孔边缘含有吡啶氮，用于碳捕获。为了说明新预测的CN、C2N、CNLi和C2NLi单层在CO2捕获和H2储存方面的潜力，我们采用第一性原理密度泛函理论（DFT）计算。根据稳定性测试，这些CN、C2N、CNLi和C2NLi单层膜具有机械稳定性、能量稳定性、动态稳定性和热稳定性。Perdew-Burke-Ernzerhof （PBE）和Heyd-Scuseria-Ernzerhof （HSE06）的能带结构结果表明，这些单层膜具有金属性质。此外，我们还探讨了CN单层在CO2分子检测中的性能。研究结果表明，CO2与CN单层之间的相互作用具有适度的生理吸收特征。CN单层具有功函数变化大、恢复时间快的特点，可以作为CO2分子的传感材料。此外，还对CNLi和C2NLi单层的储氢性能进行了研究。结果表明，单Li吸附使得CNLi和C2NLi表面非常适合大量H2分子的吸附。精确地说，CNLi和C2NLi结构可以存储多达30H2分子，平均Ea值分别为-0.17和-0.13 eV/H2。在实际温度和压力下，CNLi@H2和C2NLi@H2体系的H2分子存储容量分别达到7.50 wt%和7.27 wt%。估计的wt%值高于到2025年需要达到的5.50% wt%的目标。我们的研究结果表明，CNLi单层和CNLi/C2NLi结构作为CO2气体传感器和储氢应用的有希望的候选者具有潜力。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.