| Time：1101103 (Wed.) 14:20~16:20
Speaker：Prof. 陳馨怡(CHEN, Hsin-Yi) 國立清華大學工程與系統科學系暨研究所/Department of engineering and system science, National Tsing Hua University Title：The Power of Density Functional Theory in Catalysis Abstract：Density Functional Theory (DFT) based electronic structure calculations can be viewed as a cornerstone in modern Materials Science, Chemistry and Physics. Catalysts play a critical role in these energy conversion and storage technologies via enhancement of reacting rate, efficiency, selectivity of the relative chemical transformations. DFT can assist in understanding their mechanisms, improving material designs and predicting their performance. In this talk, I will focus on the importance of metal-support interactions and hydrogen spillover mechanisms in some catalytic reactions such as ammonia synthesis, biomass conversion to biofuel and hydrogen storage materials design. Place：B101, Gongquan Campuses, NTNU |
