Panigrahi Puspamitra, Pal Yash, Pal Kaur Surinder, Vovusha Hakkim, Bae Hyeonhu, Nazir Shahid, Lee Hoonkyung, Panigrahi Akshay, Hussain Tanveer
Centre for Clean Energy and Nano Convergence, Hindustan Institute of Technology and Science, Chennai, 603103, India.
School of Aeronautical Sciences, Hindustan Institute of Technology and Science, Chennai, India.
Chem Asian J. 2024 Dec 16;19(24):e202400956. doi: 10.1002/asia.202400956. Epub 2024 Nov 8.
In this study, we investigate the adsorption and sensing capabilities of pristine (MoSiN) and nitrogen-vacancy induced (MoSiN-V) monolayers towards five potential lung cancer volatile organic compounds (VOCs), such as 2,3,4-trimethylhexane (CH), 4-methyloctane (CH), o-toluidine (CHN), Aniline (CHN), and Ethylbenzene (CH). Spin-polarized density functional theory (DFT) calculations reveal that MoSiN weakly adsorb the mentioned VOCs, whereas the introduction of nitrogen vacancies significantly enhances the adsorption energies ( ), both in gas phase and aqueous medium. The MoSiN-V monolayers exhibit a reduced bandgap and facilitate charge transfer upon VOCs adsorption, resulting in enhanced values of -0.83, -0.76, -0.49, -0.61, and -0.50 eV for 2,3,4-trimethylhexane, 4-methyloctane, o-toluidine, Aniline, and Ethylbenzene, respectively. Bader charge analysis and spin-polarized density of states (SPDOS) elucidate the charge redistribution and hybridization between MoSiN-V and the adsorbed VOCs. The work function of MoSiN-V is significantly reduced upon VOCs adsorption due to induced dipole moments, enabling smooth charge transfer and selective VOCs sensing. Notably, MoSiN-V monolayers exhibit sensor responses ranging from 16.2 % to 26.6 % towards the VOCs, with discernible selectivity. Importantly, the recovery times of the VOCs desorption is minimal, reinforcing the suitability of MoSiN-V as a rapid, and reusable biosensor platform for efficient detection of lung cancer biomarkers. Thermodynamic analysis based on Langmuir adsorption model shows improved adsorption and detection capabilities MoSiN-V under diverse operating conditions of temperatures and pressures.
在本研究中，我们研究了原始（MoSiN）和氮空位诱导（MoSiN-V）单层对五种潜在的肺癌挥发性有机化合物（VOCs）的吸附和传感能力，这些化合物包括2,3,4-三甲基己烷（CH）、4-甲基辛烷（CH）、邻甲苯胺（CHN）、苯胺（CHN）和乙苯（CH）。自旋极化密度泛函理论（DFT）计算表明，MoSiN对上述VOCs的吸附较弱，而引入氮空位显著提高了气相和水相介质中的吸附能（ ）。MoSiN-V单层表现出减小的带隙，并在VOCs吸附时促进电荷转移，导致2,3,4-三甲基己烷、4-甲基辛烷、邻甲苯胺、苯胺和乙苯的 值分别增强至-0.83、-0.76、-0.49、-0.61和-0.50 eV。巴德电荷分析和自旋极化态密度（SPDOS）阐明了MoSiN-V与吸附的VOCs之间的电荷重新分布和杂化。由于诱导偶极矩，MoSiN-V的功函数在VOCs吸附时显著降低，从而实现了平滑的电荷转移和选择性VOCs传感。值得注意的是，MoSiN-V单层对VOCs的传感器响应范围为16.2%至26.6%，具有明显的选择性。重要的是，VOCs解吸的恢复时间最短，这增强了MoSiN-V作为快速、可重复使用的生物传感器平台用于高效检测肺癌生物标志物的适用性。基于朗缪尔吸附模型的热力学分析表明，在不同的温度和压力操作条件下，MoSiN-V具有更好的吸附和检测能力。
