Exploring Ti-decorated boron phosphide monolayer with chemical modification for efficient hydrogen storage: a DFT and AIMD study

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-07-11 DOI:10.1016/j.chemphys.2025.112853

H. Bimgdi, Y. Kaddar, Z. Mansouri, A. El Kenz, A. Benyoussef

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Abstract

Hydrogen is widely recognized as a promising clean energy carrier. However, the development of efficient, stable, and reversible storage materials remains a significant challenge. In this study, first-principles calculations are employed to explore the structural, energetic, and electronic properties of defect-engineered boron phosphide (BP) monolayers for hydrogen storage. Among the systems investigated, the boron–phosphorus–aluminum defect structure (SVBPAl) demonstrated the highest thermal stability and strongest adsorption behavior, as confirmed by AIMD simulations and binding energy analysis. To enhance hydrogen uptake, SVBPAl was functionalized with various metals (X = Ti, Mg, Ca, Li, Na). The binding energies exceeded the bulk cohesive energies, ensuring stable anchoring and preventing clustering. Notably, the 2Ti-decorated SVBPAl system reversibly adsorbed up to 20H₂ molecules, with adsorption energies between (−0.2 and − 0.6 eV per H₂) and a gravimetric capacity of 7.61 wt%. NEB and desorption temperature confirmed reversible hydrogen release, highlighting SVBPAl-based systems as promising storage candidates.

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化学修饰的钛修饰磷化硼单层高效储氢：DFT和AIMD研究

氢被广泛认为是一种有前途的清洁能源载体。然而，开发高效、稳定和可逆的存储材料仍然是一个重大挑战。在本研究中，采用第一性原理计算来探索用于储氢的缺陷工程磷化硼（BP）单层的结构、能量和电子特性。AIMD模拟和结合能分析结果表明，硼磷铝缺陷结构（SVBPAl）具有最高的热稳定性和最强的吸附行为。为了增强氢的吸收，SVBPAl被各种金属（X = Ti, Mg, Ca, Li, Na）功能化。结合能超过体黏聚能，保证锚定稳定，防止聚类。值得注意的是，2ti修饰的SVBPAl系统可逆吸附了多达20个H₂分子，吸附能在（- 0.2和- 0.6 eV / H₂）之间，重量容量为7.61 wt%。NEB和解吸温度证实了可逆的氢释放，突出了基于svbpal的系统是有前途的存储候选者。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.