Computational design of electrochemical CO2 reduction catalysts

2018年01月06日

报告题目:Computational design of electrochemical CO2 reduction catalysts

报告人:Assoc. Prof. Hyungjun Kim,  Korea Advanced Institute of Science and Technology, Republic of Korea

时间:1月9日(周二)上午9:30-12:00

地点:卢嘉锡楼202报告厅

摘要:
 
The importance of electrochemical catalysts rapidly growing due to their wide applications in renewable energy conversion and storage. Based on the fundamental mechanism of the electrochemical catalysts, to understand, predict, and thereby design the electrochemical catalyst materials, we develop first-principles based multi-scale computational methods. In this talk, I will discuss our recent works demonstrating how the computational materials simulations can aid understanding the electrochemical systems and designing efficient catalyst materials for the CO2 conversion technology. On the basis of our series works, we suggest design principles to realize efficient CO2 conversion catalyst materials. We expect this work to provide useful insights to guide the development of a feasible strategy for CO2 conversion, which will help developing a sustainable carbon economy for the present and the future.
 
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[4] Kang-Shan Kim, et al., ACS Catal., 2016, 6, 4443
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[7] Cheonghee Kim, Taedaehyeoung Eom et al., ACS Catal., 2017, 7, 779
[8] Jai Hyun Koh, Da Hye Won, Taedaehyeoung Eom et al., ACS Catal., 2017, 7, 5071
[9] Hyung-Kyoo Lim et al., ACS Catal., 2018, in revision
[10] Taedaehyeong Eom et al., 2018, in preparation