重整化离子极化率泛函在气敏应用中的应用
Renormalized ionic polarizability functional applied to evaluate the molecule-oxide interactions for gas-sensing applications
摘要：
金属氧化物传感器由于其对不同类型的气体的敏感性而被广泛使用，并且这些传感器适用于长期应用，即使在存在腐蚀性环境的情况下。然而，尽管氧化物传感器在许多领域，即医学（呼吸传感器）、工程（气体传感器）和食品加工（气味传感器）中具有潜在的应用，但理解气体-氧化物相互作用所需的具有量子效应的微观机制还没有得到很好的开发。在这里，我们开发了一个严格的理论策略的基础上的电离能理论（IET），明确地解释为什么以及如何某种气体分子本质上更喜欢一个特定的氧化物表面。我们利用重整化离子位移极化率功能来自IET显示的气体/表面之间的相互作用强度（传感灵敏度）的氧化物表面和孤立的气体分子可以预测从这两个系统的极化率。这样的预测对于健康监测生物传感器的开发以及选择最合适的氧化物以最佳灵敏度检测特定气体是极其重要的。
英文摘要：
Metal-oxide sensors are widely used due to their sensitivities to different types of gaseous, and these sensors are suitable for long-term applications, even in the presence of corrosive environments. However, the microscopic mechanisms with quantum effects, which are required to understand the gas-oxide interactions are not well developed despite the oxide sensors potential applications in numerous fields, namely, medicine (breath-sensors), engineering (gas-sensors) and food processing (odor-sensors). Here, we develop a rigorous theoretical strategy based on the ionization energy theory (IET) to unambiguously explain why and how a certain gas molecule intrinsically prefers a particular oxide surface. We make use of the renormalized ionic displacement polarizability functional derived from the IET to show that the gas/surface interaction strength (sensing sensitivity) between an oxide surface and an isolated gas molecule can be predicted from the polarizability of these two systems. Such predictions are extremely important for the development of health monitoring bio-sensors, as well as to select the most suitable oxide to detect a particular gas with optimum sensitivity.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
