臺灣博碩士論文加值系統

二微奈米材料有著優異的電學、光學以及熱學的特性。MXene是二維過度金屬碳化物、碳氮化物或氮化物的新家族，其通式為Mn+1XnTx，其中M為早期過度金屬，X為碳化物(C)或氮化物(N)，TX為表面終止基團(OH、O、F)。MXene可用於多種應用，如能源儲存、生物醫學應用和氣體感測。本實驗使用第一計算原理來計算丙酮、甲醛、甲醇以及水分子對Ti3C2F2、Ti3C2O2、Ti3C2(OH)2三個表面進行吸附並藉由Bader Charge、(Electron Density Diffrence) EDD、(Density of States) DOS來進行測試並探討分析其特性。從觀察發現在Ti3C2F2、Ti3C2O2 兩個表面上丙酮的吸附能最優，分別為-0.56 eV、-0.46 eV。而在Ti3C2(OH)2表面上甲醛的吸附能為-0.99 eV，在EDD這邊觀測到在Ti3C2(OH)2有最大的電子轉移，是因為表面的OH鍵與丙酮和甲醛產生了作用力，後期增加了機械力感測以及電感測，發現在拉伸應變和壓縮應變這方面丙酮和甲醛在Ti3C2(OH)2的表面上吸附能呈現了正比的趨勢，達到可調式吸附能之效果。而在導電率這方面丙酮以及甲醛在Ti3C2(OH)2表面上有最佳的導電率變化，由上述實驗可得知Ti3C2(OH)2表面有最好的性能。

Two-dimensional materials have been proven to exhibit excellent electrical, optical, and thermal properties. MXene is a new family of two-dimensional materials with the general formula Mn+1XnTx, where M is an early transition metal, X is carbon or nitrogen, and T represents surface termination groups1. MXene has been reported in many application fields, such as energy storage, biomedical applications, and gas sensing2. In this work, first-principles calculations were employed to study the gas-sensing properties of acetone, formaldehyde, methanol, and water molecules on the three MXene monolayers3, including Ti3C2F2, Ti3C2O2, and Ti3C2(OH)2. It was observed that acetone exhibited the most favorable adsorption energy on the Ti3C2F2 and Ti3C2O2 monolayers, with values of -0.56 eV and -0.46 eV, respectively. Besides, formaldehyde showed the strongest adsorption energy on the Ti3C2(OH)2monolayer at -0.99 eV. Calculating the electronic properties shows that the most significant electron transfer exists between formaldehyde and Ti3C2(OH)2, attributing to the hydrogen bonding between surface OH bonds and formaldehyde. Subsequently, electrical and mechanical properties were carried out to identify the sensitivity of these gas molecules. The formaldehyde showed optimal conductivity variations on the Ti3C2(OH)2 monolayer through conductivity calculation. Moreover, we found that the adsorption energies of the formaldehyde on the Ti3C2(OH)2 monolayer would largely increase and decrease under compressive and tensile strains, respectively. This phenomenon indicates that the mechanical properties can efficiently affect the adsorption of formaldehyde towards Ti3C2(OH)2 monolayer. Thus, our results demonstrate that the Ti3C2(OH)2 monolayer can be the electrical and mechanical gas sensors of formaldehyde.

第一章 緒論 1
第二章 文獻探討 3
2.1 揮發性有機化合物 3
2.1.1揮發性有機化合物 3
2.1.2揮發性有機化合物的影響 3
2.1.3丙酮 CH3COCH3 4
2.1.4甲醛 CH2O 4
2.1.5甲醇 CH3OH 4
2.2氣體感測器 5
2.3 MXene 5
2.4 MXene用於檢測VOCs氣體感測器 6
2.5 Ti3C2TX MXene氣體感測器 7
第三章 理論與計算原理 8
3.1結構參數與吸附能計算 8
第四章 結果與討論 10
4.1 Ti3C2F2表面對VOCs氣體吸附 10
4.1.1吸附結構分析 10
4.1.2 Ti3C2F2電子結構分析 22
4.2 Ti3C2O2表面對VOCS氣體吸附 28
4.2.1吸附結構分析 28
4.2.2 Ti3C2O2電子結構分析 39
4.3 Ti3C2(OH)2表面對VOCS氣體吸附 45
4.3.1吸附結構分析 45
4.3.2 Ti3C2(OH)2電子結構分析 58
4.4 拉伸/壓縮應力對MXene的影響 65
4.4.1拉伸和壓縮應變 65
4.4.2 恢復時間 90
4.5導電率變化 93
第五章 結論 109
參考文獻 111

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