Transition-metal doped Ti2CO2 as gas sensor toward NH3: A DFT study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL Chemical Physics Pub Date : 2024-07-18 DOI:10.1016/j.chemphys.2024.112376

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Abstract

MXenes is a novel material that has potential to be widely used in indoor hazardous gas detection. Based on the density functional theory (DFT), adsorption properties of NH₃ molecules on perfect, O-vacancy, transition-metal doped (TMs = Sc, V, Cr, Mn, Co, Ni) Ti₂CO₂ substrates were investigated. The results showed that the adsorption of NH₃ molecules on the perfect and defective Ti₂CO₂ was physical adsorption. After introducing of O-vacancy and dopant, the adsorption of NH₃ on the TM-doped substrates changed to be chemisorption. Interestingly, the V- and Ni-doped Ti₂CO₂ exhibited obvious band gap change before and after the adsorption of NH₃ molecule, which could be used as an electrical signal to detect NH₃ gas. In addition, the results of density of states suggested that the enhancement of adsorption stability for NH₃ molecule was due to the hybridization between the 3d orbital of dopants and s (p) orbital of NH₃. These results are expected to provide ideas for the design of NH₃ gas sensors based on MXenes materials.

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掺杂过渡金属的 Ti2CO2 作为 NH3 气体传感器：DFT 研究

MXenes 是一种新型材料，具有广泛应用于室内有害气体检测的潜力。基于密度泛函理论（DFT），研究了 NH3 分子在完美、O 空位、掺杂过渡金属（TMs = Sc、V、Cr、Mn、Co、Ni）的 Ti2CO2 基底上的吸附特性。结果表明，完美和缺陷 Ti2CO2 上的 NH3 分子吸附均为物理吸附。引入 O-空位和掺杂剂后，NH3 在掺 TM 基底上的吸附转变为化学吸附。有趣的是，掺 V 和掺 Ni- 的 Ti2CO2 在吸附 NH3 分子前后表现出明显的带隙变化，这可作为检测 NH3 气体的电信号。此外，状态密度的结果表明，NH3 分子吸附稳定性的增强是由于掺杂剂的 3d 轨道与 NH3 的 s（p）轨道杂化所致。这些结果有望为设计基于 MXenes 材料的 NH3 气体传感器提供思路。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.