I, N-Codoping Modification of TiO2 for Enhanced Photoelectrochemical H2O Splitting in Visible-Light Region
I, N-Codoping Modification of TiO2 for Enhanced Photoelectrochemical H2O Splitting in Visible-Light Region
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DOI：
10.1021/acs.jpcc.7b08782
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发表时间：
2017-11
影响因子：
3.7
通讯作者：
M. Niu;Jun Zhang;D. Cao
中科院分区：
文献类型：
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作者：
M. Niu;Jun Zhang;D. Cao
施主-受主共掺杂是调控TiO 2光电化学性能的有效途径。本文利用密度泛函理论系统地研究了（I+N）共掺杂对TiO 2电子结构和H2O裂解反应的影响。研究发现，在TiO 2中共掺杂稳定的电荷补偿（I+N）施主-受主对，不仅可以阻止光生电子-空穴对的复合，而且可以通过在带隙内形成中间带，有效地将带隙减小到2.251 eV.（I + N）共掺杂TiO 2的带边取向有利于H2O的分裂，计算的光吸收曲线证实了（I + N）共掺杂可以显著提高可见光吸收。此外，我们还利用cNEB方法计算了（I+N）共掺杂TiO 2表面上H2O裂解产生H2的化学反应途径，发现（I+N）共掺杂的TiO 2表面上H2O裂解产生H2的化学反应途径是由（I+N）共掺杂引起的。
The donor–acceptor codoping is an effective approach to tune the photoelectrochemical properties of TiO2. Here, we systematically investigate the effects of (I+N) codoping on the electronic structures and H2O splitting reactions of anatase TiO2 by using density functional theory. It is found that the codoping of the stable charge-compensated (I+N) donor–acceptor pair in anatase TiO2 not only can prevent the recombination of photogenerated electron–hole pairs but also can effectively reduce the band gap to 2.251 eV by forming an intermediate band within the band gap. The band edge alignment of (I+N) codoped TiO2 is desirable for H2O splitting, and the calculated optical absorption curve of (I+N) codoped TiO2 verifies that (I+N) codoping can significantly improve visible-light absorption. Moreover, we also calculate the chemical reaction pathways of H2 generation via H2O splitting on (I+N) codoped TiO2 surfaces by using the climbing nudged elastic band (cNEB) method and find that the (I+N) codoping in TiO2 ...