Martins David A F, Lima Kleuton A, Monteiro Fábio F, Pereira Marcelo L, Ribeiro Luiz A, Macedo-Filho Antonio
Department of Physics, State University of Piauí, 64002-150, Teresina, Piauí, Brazil.
Institute of Physics, University of Brasilia, 70910-900, Brasília, Brazil.
J Mol Model. 2023 Sep 29;29(10):328. doi: 10.1007/s00894-023-05692-4.
Popgraphene (PopG) is a two-dimensional carbon-based material with fused pentagonal and octagonal rings. Like graphene, it exhibits a metallic band gap and exceptional thermal, dynamic, and mechanical stability. Here, we theoretically study the electronic and structural properties of PopG monolayers, including their doped and vacancy-endowed versions, as O adsorbers. Our findings show that pristine and vacancy-endowed PopG sheets have a comparable ability to adsorb O molecules, with adsorption energies ranging from 0.57 to 0.59 eV (physisorption). In these cases, octagonal rings play a dominant role in the adsorption mechanism. Platinum and Silicon doping enhance the O adsorption in areas close to the octagonal rings, resulting in adsorption energies ranging from 1.13 to 2.56 eV (chemisorption). Furthermore, we computed the recovery time for the adsorbed O molecules. The results suggest that PopG/O interaction in pristine and vacancy-endowed cases can change the PopG electronic properties before O diffusion.
Density Functional Theory (DFT) simulations, with Van der Waals corrections (DFT-D, within the Grimme scheme), were performed to study the structural and electronic properties of PopG/O systems using the DMol3 code within the Biovia Materials Studio software. The exchange and correlation functions are treated within the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE) functional. We used the double-zeta plus polarization (DZP) for the basis set in these cases. We also considered the BSSE correction through the counterpoise method and the nuclei-valence electron interactions by including semi-core DFT pseudopotentials.
泡状石墨烯（PopG）是一种具有融合五角形和八角形环的二维碳基材料。与石墨烯一样，它具有金属带隙以及出色的热稳定性、动力学稳定性和机械稳定性。在此，我们从理论上研究了PopG单层的电子和结构特性，包括其掺杂和具有空位的变体作为氧吸附剂的情况。我们的研究结果表明，原始的和具有空位的PopG片层吸附氧分子的能力相当，吸附能范围为0.57至0.59电子伏特（物理吸附）。在这些情况下，八角形环在吸附机制中起主导作用。铂和硅掺杂增强了八角形环附近区域的氧吸附，导致吸附能范围为1.13至2.56电子伏特（化学吸附）。此外，我们计算了吸附的氧分子的恢复时间。结果表明，在原始的和具有空位的情况下，PopG/氧相互作用在氧扩散之前会改变PopG的电子特性。
使用Biovia Materials Studio软件中的DMol3代码，通过范德华校正（Grimme方案中的DFT-D）进行密度泛函理论（DFT）模拟，以研究PopG/氧体系的结构和电子特性。交换和相关函数在由Perdew-Burke-Ernzerhof（PBE）泛函参数化的广义梯度近似（GGA）内处理。在这些情况下，我们使用双ζ加极化（DZP）作为基组。我们还通过平衡法考虑了基组重叠误差校正，并通过包含半芯DFT赝势考虑了原子核-价电子相互作用。
