Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations
Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations
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DOI：
10.1021/cm903688z
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发表时间：
2010-03-09
影响因子：
8.6
通讯作者：
English, Niall J.
中科院分区：
文献类型：
--
作者：
Long, Run;English, Niall J.
TiO_2的大的本征带隙严重阻碍了其在可见光照射方面的潜在应用。在这项研究中，我们使用了一种钝化方法，通过X（N，C）与过渡金属（TM = W、Re、Os.）共掺杂来修饰锐钛型TiO 2的带边。以将吸收边扩展到更长的可见光波长。结果表明，所有共掺杂体系都能显著地缩小禁带宽度，其中（N+W）共掺杂体系的禁带宽度明显变窄，形成能和结合能都比（C+TM）和（N+TM）共掺杂体系小，结合能大，是一种性能更好的可见光催化剂。理论计算结果为实验室开发更强的可见光催化剂提供了有意义的指导
The large intrinsic band gap in TiO2 has hindered severely its Potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase-TiO2 by codoping of X (N, C) with transition metals (TM = W, Re, Os.) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular (N+W)-codoped systems could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies and larger binding energies than those of (C+TM) and (N+TM)-codoped systems Our theoretical calculations provide meaningful guides for experiments to develop more powerful visible-light photocatalysts