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The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study
Abstract The reaction mechanism of coal pyrolysis and hydrogen production in supercritical water (SCW) was investigated using the molecular dynamic simulations via the reactive force field (ReaxFF)Expand
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Effect of supercritical water on the stability and activity of alkaline carbonate catalysts in coal gasification
Abstract The stability and activity of alkaline carbonate catalysts in supercritical water coal gasification has been investigated using density functional theory method. Our calculations presentExpand
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