Abstract Graphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations using the density functional theory (DFT). The DFT calculations explored the potential of utilization of these materials as gas sensors to detect hydrogen sulfide (H2S) gas. H2S gas adsorption was explored using: the adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure of the generated systems before and after adsorption of H2S. The results showed that Eads of bare ZGNR was the highest of −0.171 eV as compared with GNS and AGNR. The surfaces of GNS, AGNR, and ZGNR have been modified with epoxy and then with a hydroxyl groups. The adsorption capacity of the three systems has been enhanced after the modifications with both the epoxy and hydroxyl groups. Based on the adsorption energy and charge transfer results, hydroxyl modified ZGNR system can be used effectively for detection applications of H2S since it exhibits the highest charge transfer and large adsorption energy.

中文翻译：

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石墨烯纳米片和纳米带上 H2S 吸附的 DFT 研究：比较研究

摘要 使用密度泛函理论 (DFT) 通过第一性原理计算研究了石墨烯纳米片 (GNS)、扶手椅式石墨烯纳米带 (AGNR) 和锯齿形石墨烯纳米带 (ZGNR) 系统。DFT 计算探索了利用这些材料作为气体传感器来检测硫化氢 (H2S) 气体的潜力。H2S 气体吸附的研究使用：吸附能 (Eads)、吸附距离 (D)、电荷转移 (ΔQ)、态密度 (DOS) 和吸附 H2S 前后生成系统的能带结构。结果表明，与 GNS 和 AGNR 相比，裸 ZGNR 的 Eads 最高，为 -0.171 eV。GNS、AGNR 和 ZGNR 的表面已经用环氧树脂和羟基改性。环氧基和羟基改性后，三种体系的吸附能力均有所提高。根据吸附能和电荷转移结果，羟基修饰的ZGNR体系表现出最高的电荷转移和大的吸附能，因此可以有效地用于H2S的检测应用。