Abstract

This study investigates adsorption of a hydrogen molecule on palladium-functionalized graphyne and its boron nitride analogue using the mPW1PW91 functional. The stability of various isomers of hydrogen adsorption are analyzed. The adsorption energy values are estimated in these systems. Changes in the dipole moment and structural parameters are illustrated. Also, a variation in frontier orbital energy and HOMO–LUMO gap values are revealed. A charge transfer between fragments is exemplified by the electrophilicity-based charge transfer (ECT). Recovery times of the hydrogen molecule in the studied systems are calculated. Also, field emission properties of the studied system are illustrated.

中文翻译：

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钯官能化石墨烯及其氮化硼类似物的氢吸附和储存

摘要

本研究使用 mPW1PW91 功能研究了氢分子在钯官能化石墨炔及其氮化硼类似物上的吸附。分析了各种吸氢异构体的稳定性。在这些系统中估计吸附能值。图示了偶极矩和结构参数的变化。此外，还揭示了前沿轨道能量和 HOMO-LUMO 间隙值的变化。片段之间的电荷转移以基于亲电性的电荷转移（ECT）为例。计算研究系统中氢分子的恢复时间。此外，还说明了所研究系统的场发射特性。