使用CRYSTAL-09软件包模拟计算了完整SrTiO3晶体的电子结构以及Rh离子掺杂SrTiO3晶体的缺陷形成能和电子结构.结果表明Rh离子在晶体中将优先占据Sr格位;Rh掺杂SrTiO3晶体在禁带中出现了一个4d态杂质能级,导致禁带宽度减小,可见光区的光催化活性提高;解释了Rh掺杂SrTiO3晶体具有较高H2产量的原因机理.
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