过电位
析氧
金红石
过渡金属
密度泛函理论
材料科学
电催化剂
兴奋剂
催化作用
化学
物理化学
无机化学
电化学
氧气
计算化学
电极
生物化学
有机化学
光电子学
作者
Mónica García‐Mota,Aleksandra Vojvodić,Horia Metiu,Isabela C. Man,Hai‐Yan Su,Jan Rossmeisl,Jens K. Nørskov
出处
期刊:Chemcatchem
[Wiley]
日期:2011-08-25
卷期号:3 (10): 1607-1611
被引量:188
标识
DOI:10.1002/cctc.201100160
摘要
Abstract The oxygen evolution reaction (OER) on the rutile MTiO 2 (110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density functional theory calculations. The stability of different doped TiO 2 systems was analyzed. The scaling relationship between the binding energies of OER intermediates (HOO* versus HO*) is found to follow essentially the same trend as for undoped oxides. Our theoretical analysis shows a lower overpotential associated with OER on the doped MTiO 2 (110) than on the undoped TiO 2 (110). The theoretical activity of Cr‐, Mo‐, Mn‐, and Ir‐doped TiO 2 is found to be close to that of RuO 2 (110) for some of the configurations in consideration.
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