石墨烯
光催化
密度泛函理论
异质结
材料科学
激发态
范德瓦尔斯力
合理设计
电子
化学物理
光电子学
纳米技术
化学
计算化学
物理
催化作用
分子
原子物理学
有机化学
量子力学
作者
Dongyan Liu,Xiangying Meng,Gaowu Qin
标识
DOI:10.1016/j.commatsci.2018.10.039
摘要
Constructing heterojunction based on the energy band step method takes on an effective solution to the high recombination rate of photo-generated carriers in single photocatalysts. Beyond binary/graphene (GR) systems, there is a rising trend of demand in multicomponent/graphene (MMO/GR) photocatalysts due to the unique opportunities offered by these composites. Towards rational design of MMO/GR-based photocatalysts, the evolution of electronic structure at ZnFe2O4/graphene (ZFO/GR) interface is carefully investigated by first-principles calculations within the framework of the density functional theory (DFT). We reveal that the bloom in photocatalytic activity of ZFO/GR mainly be attributed to the unidirectional flow of photo-excited electrons from ZFO to GR but affected by synergetic effects of surface states of ZFO and high electro-conductibility of GR. The general insights in this work not only clarify the nature of enhanced photocatalytic activity of ZFO/GR photocatalyst, but also expand and deepen the knowledge of MMO/GR composites, thus are allowed for the future rational design of MMO/GR-based energy conversion materials.
科研通智能强力驱动
Strongly Powered by AbleSci AI