Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 10, Issue 14, Pages 4599-4609Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.1c08630
Keywords
hydrogen storage; formic acid dehydrogenation; single-atom catalysts; cobalt density functional theory calculation
Categories
Funding
- National Natural Science Foundation of China (NSFC) [21808049, 21776065]
- Natural Science Foundation of Hunan Province in China [2019JJ50045]
- Hunan Provincial Innovation Foundation for Postgraduate [CX20210402]
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This study investigates the application of all possible M-N-C catalysts in formic acid dehydrogenation using density functional theory and experimental analysis. The results suggest that atomically dispersed Co sites exhibit good catalytic activity for formic acid dehydrogenation, and the appropriate nitrogen content plays a critical role in catalytic activity.
Formic acid (FA) is a safe, renewable, and promising hydrogen carrier. Acritical challenge is the effective screening of the suitable non-noble-metal-based catalysts forFA dehydrogenation to substitute expensive noble-metal-based ones. Here, a study of allpossible catalysts with M-N-C structures (M = 12 metals,-N-C = nitrogen-dopedgraphene-like surface) for FA dehydrogenation has been conducted using density functionaltheory (DFT) and followed by experimental analysis. Based on the adsorption energy ofcritical intermediates, preliminary screening suggests Co as a possible active metal for M-N-C. Experiment and further DFT calculations suggest that atomically dispersed Co sites (Co-N1-C3,Co-N2-C2,andCo-N3-C) are preferable for FA dehydrogenation. Theappropriate N contents are critical to the catalytic activity, whose amount can be tuned bychoosing different sacrifice templates and the pyrolysis temperature.
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