六方氮化硼单层上氢分子的吸附和演化：DFT 和动力学蒙特卡洛模拟联合研究

IF 4.7 Q2 MATERIALS SCIENCE, BIOMATERIALS

ACS Applied Bio Materials Pub Date : 2024-02-28 DOI:10.1088/1402-4896/ad2e61

Sulagna Ghosh, Palash Nath, Sudipta Moshat, D. Sanyal

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引用次数: 0

摘要

密度泛函理论（DFT）和动力学蒙特卡洛（kMC）模拟代码被联合用于研究氢分子在六方氮化硼（h-BN）单层上的吸附和演化动力学。利用两种不同的 DFT 函数，从范德华曲线预测出最大吸附能量约为 60 至 70 meV。两个氢分子之间的斥横向相互作用在决定 h-BN 单胞内的最大吸附数量方面起着关键作用。DFT 计算得出的输入能量参数被用于进行 kMC 模拟，以描述氢分子在空 h-BN 基底上暴露一定时间后的吸附、解吸和扩散模式以及整体表面覆盖率。

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Adsorption and Evolution of Hydrogen Molecules on Hexagonal Boron Nitride Monolayer: A Combined DFT and Kinetic Monte-Carlo Simulations Study

Density functional theory (DFT) and kinetic Monte-Carlo (kMC) simulation code has been combinedly used to study the adsorption and evolution dynamics of hydrogen molecules over a hexagonal boron nitride (h-BN) monolayer. Maximum adsorption energy from van der Waals curve is predicted to be around 60 to 70 meV using two different DFT functionals. Repulsive lateral interaction between two hydrogen molecules plays a key role in determining the maximum number of adsorptions inside one unit cell of h-BN. The input energy parameters from the DFT calculation has been used to perform the kMC simulation for describing the adsorption, desorption and the diffusion pattern of hydrogen molecules with a given time of exposure to an empty h-BN substrate along with the overall surface coverage.

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来源期刊

ACS Applied Bio Materials Chemistry-Chemistry (all)

CiteScore

9.40

自引率

2.10%

发文量

464

期刊介绍： ACS Applied Bio Materials is an interdisciplinary journal publishing original research covering all aspects of biomaterials and biointerfaces including and beyond the traditional biosensing, biomedical and therapeutic applications. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important bio applications. The journal is specifically interested in work that addresses the relationship between structure and function and assesses the stability and degradation of materials under relevant environmental and biological conditions.