摘要
TiO_2具有催化活性高、稳定性好、对人体无毒、成本低等特点,是目前研究和应用范围最广泛的光催化剂.利用TiO_2光催化分解水已进行了大量的实验研究,为了进一步提高反应效率,需要更多的研究从微观尺度理解光催化分解水反应中的基本过程.基于分子模拟的密度泛函理论、经典分子动力学以及第一性原理分子动力学方法,从水在TiO_2表面的吸附及分层结构、TiO_2表面分解水的反应能垒和限速步骤、TiO_2表面电荷转移过程3个方面介绍了TiO_2光催化分解水的模拟计算最新进展,进而分析探讨了该领域当前研究存在的问题和今后的研究重点.
TiO2 is one of the most popular photocatalysts that has been widely studied and applied, due to its advantages of non-toxic, low cost, good catalytic activity and stability. Although there are a large number of experimental research on photocatalytic water-splitting over TiO2 , it is very necessary to investigate and understand the basic process of photocatalytic water-splitting from the micro scale. Based on the primary simulation methods of molecular dynamics, density functional theory, and first principles molecular dynamics, the latest developmemts on the photocatalytic water-splitting over TiO2 are reviewed from three aspects:adsorption forms and layered structure of water on TiO2 surface, energy barrier and rate-determining step of the water-splitting reaction, and the charge transfer process in TiO2 surface. The exited problems of current research and the research emphasis in the future are also analyzed and discussed.
出处
《北京工业大学学报》
CAS
CSCD
北大核心
2016年第7期1082-1094,共13页
Journal of Beijing University of Technology
基金
国家自然科学基金资助项目(51376013)