Lipsky Felipe, Lacerda Luis Henrique da Silveira, de Lazaro Sérgio Ricardo, Longo Elson, Andrés Juan, San-Miguel Miguel Angel
State University of Campinas Campinas São Paulo Brazil
State University of Ponta Grossa Ponta Grossa Paraná Brazil.
RSC Adv. 2020 Aug 18;10(51):30640-30649. doi: 10.1039/d0ra06045c. eCollection 2020 Aug 17.
Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, AgPO is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of AgPO surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level. The results indicate that the (110) surface, in agreement with previous experimental reports, displays the most suitable characteristics for photocatalytic activity due to its high reactivity, the presence of a large amount of undercoordinated Ag cations and a high value work function. Beyond the innovative results, this work shows a good synergy between both kinds of DFT approaches.
多年来，在光催化或光降解过程中利用太阳辐射的可能性引起了世界各地科学家的极大兴趣。在这些过程中，由于其电子特性，磷酸银（AgPO）是最重要的半导体之一。这项工作通过在原子水平上比较平面波与投影增强波以及局域高斯基组模拟，深入研究了AgPO表面的光催化活性、稳定性和反应性。结果表明，与之前的实验报告一致，（110）表面因其高反应性、大量配位不足的银阳离子的存在以及高功函数值，显示出最适合光催化活性的特性。除了创新成果外，这项工作还展示了两种密度泛函理论（DFT）方法之间的良好协同作用。
