Nanomaterials as medicinal gas sensors described by density functional theory: a comprehensive review

Handriela Hoff de Oliveira Sobrinho, Renato Eising, Ernesto Osvaldo Wrasse

Programa de Pós-Graduação em Tecnologias em Biociências, Universidade Tecnológica Federal do Paraná, Toledo, Paraná, Brazil

Using medical gas detectors offers a promising and non-invasive approach for the early identification of diseases. This technique provides a less painful and more accessible alternative to traditional diagnostic methods. In the development of these new detection methods, the use of nanomaterials as gas sensors has proven advantageous due to their large surface areas, which enhance reactivity and sensitivity in identifying volatile compounds. To evaluate the behavior of nanomaterials when in contact with medical gases, ab initio computational simulations based on density functional theory have shown to be effective. This literature review presents studies that have applied density functional theory to investigate intermolecular interactions between specific nanosystems and gases, such as toluene, hydrogen sulfide, ammonia, and nitric oxide. These studies have yielded promising results related to adsorption and dissociation energies, electronic properties, energy gaps, bond lengths, and charge transfer, suggesting the potential of nanomaterials as effective sensors for medical gas detection.

医疗气体检测技术为疾病早期识别提供了一种极具前景的无创诊断方法，相较于传统检测手段具有痛苦小、可及性高的优势。在新型检测方法开发中，纳米材料因其大比表面积可显著提升挥发性化合物识别的反应活性与灵敏度，已成为理想的气体传感器材料。

研究方法
基于密度泛函理论（Density Functional Theory, DFT）的第一性原理计算模拟，可有效评估纳米材料与医疗气体的相互作用机制。本文综述了应用DFT研究特定纳米系统与气体分子（甲苯、硫化氢、氨气、一氧化氮等）间相互作用的系列成果，重点揭示以下特性：

• 吸附与解离能：量化气体-材料结合强度

• 电子特性：包括能隙变化与电荷转移

• 结构参数：关键键长演变规律

研究价值
现有结果表明，纳米材料在医疗气体检测领域展现出优异的传感潜力。该技术有望推动下一代无创诊断设备的开发，为疾病早期筛查提供新范式。