Physical adsorption of three diatomic molecules (H₂, CO, and HF) on graphene and recently synthesized N-doped holey graphene (4N-graphene) has been studied by using a set of theoretical methods to reveal peculiarities of their non-covalent interactions. Adsorption of hydrogen molecules shows approximately doubled interaction energies (E_int) for 4N-graphene compared with pristine one. At the same time, the CO molecule also shows considerable enhancements in E_int values for physisorption on 4N-graphene. The most significant advantage can be observed for the HF molecule. We connect the nearly ten times enhancement with the occurrence of the tetrafurcated bond. Ab initio molecular dynamics simulations witness that at T=77 K, CO and HF molecules remain at the position nearly the pore during the whole course of simulation. It confirms the potential usage of 4N-graphene as a candidate for gas storage. The present work, which observes the prospective model system, can propose a simple way of describing the complicated events that occur in doped pore regions of graphene-based adsorbents.

三个双原子分子（H ₂、CO 和HF）在石墨烯和最近合成的N 掺杂多孔石墨烯（4N-石墨烯）上的物理吸附已通过使用一组理论方法进行了研究，以揭示它们的非共价相互作用的特性。与原始石墨烯相比，4N-石墨烯的氢分子吸附显示出大约两倍的相互作用能（E _int）。同时，CO 分子在 4N-石墨烯上的物理吸附的E _int值也显示出相当大的增强。可以观察到 HF 分子的最显着优势。我们将近十倍的增强与四叉键的出现联系起来。从头开始分子动力学模拟证明，在 T=77 K 时，CO 和 HF 分子在整个模拟过程中都停留在靠近孔隙的位置。它证实了 4N-石墨烯作为储气候选物的潜在用途。目前的工作观察了前瞻性模型系统，可以提出一种简单的方法来描述在石墨烯基吸附剂的掺杂孔区域中发生的复杂事件。