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arXiv 2607.02012cond-mat.mtrl-sci
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过渡金属调控的 $Ga_{2}O_{2}$ 单层:从室温气体传感至化学清除

Transition-Metal Tailored $Ga_{2}O_{2}$ Monolayer: From Room-Temperature Gas Sensing to Chemical Scavenging

IIT Kharagpur(印度理工学院克拉格普尔分校)

Afreen Anamul Haque, Aniket Singha

AI总结:

通过第一性原理DFT计算,研究七种过渡金属替代掺杂的$Ga_{2}O_{2}$单层,实现从选择性室温气体传感(如Ag对NO的灵敏检测)到永久性有毒气体捕获(如Ti和Pt作为通用清除剂)的多功能调控。

摘要:

原始的$Ga_{2}O_{2}$单层存在灵敏度低和分子捕获能力弱的问题,限制了其在有毒气体检测和环境解毒中的应用。本文采用第一性原理密度泛函理论(DFT)计算,研究了通过七种过渡金属(TM):Pd、Zn、Zr、Mo、Ag、Ti和Pt进行替代掺杂的$Ga_{2}O_{2}$单层的气体传感和清除性能。所有TM替代单层均表现出负的形成能和结合能、可忽略的晶格畸变,并在分子动力学模拟中保持结构稳定性。针对八种有毒工业气体和三种环境气体的性能评估揭示了从选择性、可重复使用的室温传感至永久性分子捕获的功能多样性。Ag替代对$NO$表现出优异的选择性,具有适中的吸附强度(约-0.83 eV),电导率提升高达八个数量级,同时便于可重复使用的$O_2$和$NO_2$检测。此外,Pd、Zn、Zr和Mo替代将选择性调控至$NO$、$NO_2$、$CO_2$、$CO$和$O_2$。在有毒气体捕获应用方面,Zr和Mo替代系统选择性地清除氧化性气体,而Ti和Pt作为通用清除剂。进一步分析表明,Pd和Ag替代单层对$NO$保持选择性,而Zn替代即使在环境大气条件下也倾向于检测$NO_2$。因此,这些调控后的$Ga_{2}O_{2}$单层为大气监测和解毒提供了实用平台。

英文摘要:

Pristine $Ga_{2}O_{2}$ monolayers suffer from poor sensitivity and weak molecular capture, limiting their application in toxic gas detection and environmental detoxification. Here, we employ first-principles density functional theory (DFT) calculations to investigate the gas sensing and scavenging properties of $Ga_{2}O_{2}$ monolayers substitutionally tailored via seven transition-metals (TM): Pd, Zn, Zr, Mo, Ag, Ti, and Pt. All TM-substituted monolayers exhibit negative formation and binding energies, negligible lattice distortion, and structural stability in molecular dynamics simulations. Performance evaluation against eight toxic industrial and three environmental gases reveals functionalities ranging from selective, reusable room-temperature sensing to permanent molecular capture. Ag substitution exhibits exceptional selectivity for $NO$ with moderate adsorption strength (~-0.83eV), an up to eight-order-of-magnitude conductivity enhancement, besides facilitating reusable $O_2$ and $NO_2$ detection. Additionally, Pd-, Zn-, Zr-, and Mo substitutions tune selectivity toward $NO$, $NO_2$, $CO_2$, $CO$, and $O_2$. Coming to applications towards toxic gas capture, Zr- and Mo-substituted systems selectively scavenge oxidizing gases, whereas Ti and Pt act as universal scavengers. Further analysis reveals that Pd- and Ag-substituted monolayers remain selective for $NO$, while Zn substitution favors $NO_2$ detection even in ambient atmospheric conditions. Thus, these tailored $Ga_{2}O_{2}$ monolayers offer a practical platform for atmospheric monitoring and detoxification.

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。

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