My current research works focus on theoretical study of novel physical and chemical properties of functionalized nanomaterials, and their potential applications as catalysts, which is one of the paramount fields to our society and its sustainable development, via massive parallel first- principles based calculations. In these works, the nature of the catalytic active sites, the principles under reaction conditions, and especially the structural-functional relationship are studied by extensive first-principles based calculations, with special attention onto the new, stable and low cost materials with unexpected functional in particular activity and selectivity. <br><br>本页面不经常更新。This page is not updated timely.<br><br>发表文章近况请查阅：<br>For my latest publications please see ：<br>Google Scholar: https://scholar.google.com/citations?user=N4dyDoEAAAAJ&hl=en<br>ResearcherID: http://www.researcherid.com/rid/G-3303-2012<br>ORCID: http://orcid.org/0000-0002-4422-4108