Volume 09: Proceedings of 12th International Conference on Applied Energy, Part 1, Thailand/Virtual, 2020

Theoretical screening and synthesizing sorbent materials for capturing CO2 and oxidizing CO to CO2 Yuhua Duan


Since the current technologies for capturing CO2 are still too energy intensive, to develop new materials that can capture CO2 reversibly with acceptable energy costs are still needed. In this presentation, (i) by combining ab initio thermodynamic calculations with database mining, we demonstrate a high-throughput screening methodology to identify most promising candidates of CO2 sorbents from material databank; (ii) we show theoretical ways to synthesize new sorbents which could fit the needs of practical capture technologies; and (iii) we analyze some sorbents which possess dual-functionalities: as catalyst to oxidize CO to CO2 and as sorbent to capture CO2.

Keywords CO2 capture, material screening, mixed solid sorbents, ab initio thermodynamics, CO oxidation

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