過渡金屬缺陷石墨烯用於吸附氣體之理論計算研究

本篇使用了密度泛函理論計算軟體模擬計算過渡金屬缺陷石墨烯系統，以此系統研究對氣體的吸附能力，做為後續氣體偵測器之研究參考。含過渡金屬缺陷石墨烯系統以六邊形缺陷石墨烯（Hexagonal Defect Graphene, HDG)，其缺陷中心為帶二價之過渡金屬離子，如 Fe2+、Co2+、Ni2+、Cu2+及Zn2+，過渡金屬邊緣摻雜氧原子或氮原子，做為計算實驗的系統，進行吸附SO2、SO3、H2S、N2O與CO2研究。計算結果發現4N-HDG-Fe為此吸附模型基底中，唯一對於SO2、SO3、H2S、N2O與CO2皆有吸附現象；4N-HDG-Co、4N-HDG-Ni、4N-HDG-Cu與4N-HDG-Zn則對H2S、N2O與CO2無吸附現象。4N-HDG-M中，除了4N-HDG-Cu只能用於吸附SO2外，其餘4N-HDG-Fe、4N-HDG-Co、4N-HDG-Ni與4N-HDG-Zn在吸附SO2與SO3上，SO3吸附能皆低於SO2。4N-HDG-Cu只對SO2有吸附現象，相對其它基底選擇性較高。此外吸附前後電子性質的改變，表示有機會能藉由搭配電子儀器來偵測訊號的變化，使其一系統作為一個偵測器，偵測有無氣體吸附的發生。

關鍵字

密度泛函理論；石墨烯；氣體吸附

並列摘要

The N-doped defective graphene with Fe2+, Co2+ ion (4N-HDG-M) were designed and expected to play a role in gas sensor. In this study, the different absorption orientation for the normal and the gases (SO2、SO3、H2S、CO2、N2O) at the design 4N-HDG-M system were investigated. The optimized structures, binding energies (Eb), and electronic properties (EHOMO, ELUMO, and Eg) were obtained by using the DFT-PBE/DZP and DFT-B3LYP/LANL2DZ method. Calculated results shows that the relative lower Eb for SO2、SO3、H2S、CO2、N2O can be found among these absorbed gases. Thus, it is the suitable choice to capture above gases by using 4N-HDG-Fe which based on the Eb consideration. The 4N-HDG-Cu adsorbs SO2 only, it is more selectivity than others.The Eg of 4N-HDG-M would be changed by the absorbed gases in our study. This property may provide an useful information for further application of gas senser.