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I, N-Codoping Modification of TiO2 for Enhanced Photoelectrochemical H2O Splitting in Visible-Light Region
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcc.7b08782
Mang Niu 1 , Jun Zhang 1 , Dapeng Cao 2
Affiliation  

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 can efficiently reduce the energy barrier of H2 production by about 1.0 eV. These findings imply that the (I+N) codoped anatase TiO2 is a promising visible-light photocatalyst for H2O splitting.

中文翻译:

TiO 2的I,N-Coopping改性以增强可见光区中的光电化学H 2 O分裂

施主-受主共掺杂是调节TiO 2的光电化学性能的有效方法。在这里,我们使用密度泛函理论系统地研究(I + N)共掺杂对锐钛矿型TiO 2的电子结构和H 2 O分裂反应的影响。发现在锐钛矿型TiO 2中稳定的电荷补偿(I + N)供体-受体对的共掺杂不仅可以防止光生电子-空穴对的重组,而且还可以通过形成有效地将带隙减小至2.251 eV带隙内的中间带。(I + N)共掺杂的TiO 2的能带边缘取向对于H 2是理想的O分裂,并且计算的(I + N)共掺杂的TiO 2的光吸收曲线证明,(I + N)共掺杂可以显着改善可见光吸收。此外,我们还计算H的化学反应途径2过孔H,生成2 ö分裂上(I + N)共掺杂的TiO 2通过使用爬升表面轻推弹性带(cNEB)方法,并发现,(I + N)共掺杂在TiO 2可以有效地将H 2产生的能垒降低约1.0 eV。这些发现暗示(I + N)共掺杂的锐钛矿型TiO 2是用于H 2 O分解的有前途的可见光光催化剂。
更新日期:2017-11-17
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