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甲烷完全催化氧化研究进展
孙晨1,2(), 赵昆峰2(), 易志国1,2()
Research Progress in Catalytic Total Oxidation of Methane
SUN Chen1,2(), ZHAO Kunfeng2(), YI Zhiguo1,2()

图7. 不同TiO2表面甲烷吸附能以及DFT计算[61]

Fig. 7. Adsorption energy calculations of surface methane and DFT calculation of different TiO2 [61]
(a1-a3) Most stable adsorption configurations of CH4 on (a1) anatase TiO2(001)-(1×4), (a2) anatase TiO2(100)-(1×2), and (a3) anatase TiO2(101) surfaces. Gray and red balls represent Ti and O atoms, respectively; (b1, b2, c1,c2, d1, d2) Calculated PDOS of (b1) bare and (b2) CH4-adsorbed anatase TiO2(001)-(1×4) surfaces, (c1) bare and (c2) CH4-adsorbed anatase TiO2(100)-(12) surfaces, and (d1) bare and (d2) CH4-adsorbed anatase TiO2-(101) surfaces. Reprinted from Ref. 61 with permission, Copyright 2022 American Chemical Society