Gas adsorption capability of some polar and nonpolar analytes on the surface of the two-dimensional, 2D, V${}_2$CT_x MXene is investigated using first-principles density functional calculations. Also, the effects of surface functionalization on the electronic properties and gas adsorption of V${}_2$C MXene are discussed. Results show that, oxygen and hydroxyl surface groups as the main contributors provide the active sites for gas adsorption. Released adsorption energy suggests that gas sensor capability of the V${}_2$CT${}_x$ MXenes can be enhanced in the presence of water molecule as well as high (low) contents of oxygen and hydroxyl (fluorine) surface functional groups. Among the studied analytes, the V${}_2$CT${}_x$ with all three surface termination contents shows the highest response toward the CH${}_3$NH${}_2$. Remarkably the V${}_2$C(OH)_0.33F_0.05O_0.61 plus H${}_2$O molecule, S3, can interact chemically (physically) with the H${}_2$ (CH${}_4$) gas molecule. Furthermore, C${}_2$H${}_5$OH, C${}_3$H${}_6$O and CH${}_3$OH analytes are adsorbed physically on the MXene with all three surface contents. Remarkably, the S3 exhibits the lowest and highest work function, when the H${}_2$ and H${}_2$S molecules are absorbed, respectively. The numerical results may be useful to engineer and design gas sensors and nano-devices based on 2D MXenes.

一些极性和非极性分析物在二维、2D、V 表面的气体吸附能力${}_2$CT _x MXene 使用第一性原理密度泛函计算进行研究。此外，表面功能化对 V 的电子性质和气体吸附的影响${}_2$讨论了 C MXene。结果表明，氧和羟基表面基团作为主要贡献者为气体吸附提供了活性位点。释放的吸附能量表明 V 的气体传感器能力${}_2$电脑断层扫描${}_X$MXenes 可以在存在水分子以及高（低）含量的氧和羟基（氟）表面官能团的情况下得到增强。在研究的分析物中，V${}_2$电脑断层扫描${}_X$ 所有三个表面终止内容显示对 CH 的最高响应${}_3$NH${}_2$. 显着的V${}_2$C(OH) _0.33 F _0.05 O _0.61加 H${}_2$O 分子 S3 可以与 H 发生化学（物理）相互作用${}_2$ （CH${}_4$) 气体分子。此外，C${}_2$H${}_5$哦，C${}_3$H${}_6$O 和 CH${}_3$OH 分析物物理吸附在 MXene 上，具有所有三种表面含量。值得注意的是，S3 表现出最低和最高的功函数，当 H${}_2$ 和 H${}_2$S分子分别被吸收。数值结果可能有助于设计和设计基于 2D MXenes 的气体传感器和纳米器件。