天然氣和化石燃料的枯竭促使研究人員尋找能將甲烷轉化為更有價值化學品的技術。有前途的方法是甲烷的部分氧化(POM)和甲烷的氧化偶聯(OCM)，它們可以分別直接將甲烷轉化為高價值的C1和C2產物。然而，在POM和OCM過程的每個催化步驟中都可能發生非選擇性氧化，產生熱力學穩定的COx物種。此外，用於激活甲烷C-H鍵的高溫(700-850 °C)和難以分離的副產物限制了C1和C2產物的收率和選擇性。儘管具有潛力，但這些挑戰阻礙了POM和OCM在工業應用中的效率和效果。基於RuO2的催化劑由於其高催化活性和穩定性而在異相催化中被使用了許多年。本研究使用修正的范德華密度泛函理論計算結合微觀動力學模擬，對RuO2 (1 1 0)表面對甲烷氧化的催化活性進行研究。結果表明，甲烷在RuO2 (1 1 0)表面具有0.60 eV的低速率決定步驟能壘。此外，發現通過CH4的選擇性脫氫，可以在RuO2 (1 1 0)表面上輕鬆形成CH3和CH2物種。由於CH2物種的高擴散性，使得甲烷在完全氧化的過程中可以遵循兩種不同的機制。一種是甲烷直接脫氫，另一種是經由CH2擴散後進一步反應。DFT計算結果顯示通過甲烷脫氫形成甲醛是容易的，其脫附能量(1.09 eV)低於進一步氧化(1.23 eV)；而通過CH2物種擴散後所產生的甲醛的脫附(1.07 eV)與進一步氧化(1.04 eV)相互競爭。此外，CH2物種的自偶聯反應的活化能壘僅為0.10 eV，表明乙烯在RuO2 (1 1 0)表面上的形成在熱力學和動力學上都是可行的。生成的乙烯以0.97 eV的脫附能量從表面脫附。最後，微觀動力學結果證實甲烷活化可以發生在低於200 K的溫度下，並且乙烯和甲醛可以在室溫下解吸。低能壘和可行的乙烯和甲醛形成表明RuO2 (1 1 0)表面可以作為POM和OCM過程的有效催化劑。本研究的發現強調了計算方法在探索和理解催化過程中的重要性，並可以輔助設計高效和可持續轉化甲烷為增值化學品的催化劑。

Natural gas and fossil fuel depletion have prompted researchers to look into technologies that can convert methane into more valuable chemicals. Promising approaches are partial oxidation of methane (POM) and oxidative coupling of methane (OCM), which can directly convert methane into high-value C1 and C2 products. However, non-selective oxidation can occur at each catalytic step during the processes of POM and OCM, producing thermodynamically stable COx species. Furthermore, the high temperature (700-850 °C) and difficult-to-separate by-products required to activate the C-H bond of methane limit the yield and selectivity of C1 and C2 products. Despite their potential, these challenges have hindered the efficiency and effectiveness of POM and OCM in industrial applications. RuO2-based catalysts have been utilized for many years in heterogeneous catalysis due to their high catalytic activity and stability. In this study, the catalytic activity of RuO2 (1 1 0) surfaces for methane oxidation was investigated using van der Waals-corrected density functional theory calculations combined with microkinetic simulations. The results show that methane activation on the RuO2 (1 1 0) surface has a low energy barrier of 0.60 eV. Besides, it was found that CH3 and CH2 species could be easily formed on the surface of RuO2 (1 1 0) through the selective dehydrogenation of CH4, and the diffusibility of CH2 species enables the complete oxidation mechanism of methane to be divided into direct dehydrogenation of methane and after CH2* diffusion. DFT calculations showed that the formaldehyde formation via methane dehydrogenation is facile, and its desorption energy (1.09 eV) is lower than that of further oxidation (1.23 eV); whereas the desorption of produced formaldehyde via CH2 species diffusion (1.07 eV) competes with oxidation (1.04 eV). In addition, the activation energy barrier for the self-coupling reaction of CH2 species is only 0.10 eV, indicating that the formation of ethylene on the RuO2 (1 1 0) surface is both thermodynamically and kinetically feasible. The produced ethylene desorbs from the surface with a desorption energy of 0.97 eV. Finally, the microkinetic results confirm that methane activation can occur at temperatures below 200 K, and ethylene and formaldehyde can be desorbed at room temperature. The low energy barriers and feasible ethylene and formaldehyde formation indicate that the RuO2 (1 1 0) surface can be an effective catalyst for the POM and OCM process. The findings of this study emphasize the importance of computational methods in exploring and comprehending catalytic processes and can assist in the design of catalysts for the efficient and sustainable conversion of methane to value-added chemicals.

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