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采用基于密度泛函理论的平面波超软赝势方法 PBE+U,研究了三类(N,Fe)共掺杂锐钛矿相TiO2(100)表面的稳定性及CO在最优掺杂表面的吸附,计算了最优表面不同掺杂位的结合能、吸附能、成键和电子结构.结果表明:CO在清洁TiO2(100)面及(N,Fe)非近邻掺杂表面的吸附较弱,(N,Fe)近邻共掺杂表面的吸附较强.通过吸附能的比较可知,N位吸附的吸附能最低,吸附最稳定,Fe位次之.由态密度可以看出,吸附方式的变化主要源于(N,Fe)表面近邻共掺杂改变了TiO2(100)面电子结构,使吸附位原子与C原子形成新的化学键.
Using the plane wave super soft pseudopotential method PBE + U based on the density functional theory, the stability of the three types of (N, Fe) co-doped anatase TiO2 (100) surfaces and the influence of CO on the optimal doping surface The binding energies, adsorption energies, bonding and electronic structures of different doping sites on the optimal surface were calculated and the results showed that the adsorption of CO on the clean TiO2 (100) surface and (N, Fe) , (N, Fe) co-doped surface near the strong adsorption through the comparison of the adsorption energy can be found, N adsorption lowest adsorption energy, adsorption most stable, followed by Fe density from the state can be seen that the adsorption The main reason for the change is that co-doping of the (N, Fe) surface changes the electron structure of the TiO2 (100) surface and forms a new chemical bond between the adsorbed atoms and the C atom.