Analysis of the reaction between O2 and nitrogen-containing char using the density functional theory

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作者：
State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, Zhejiang, China [1 ]
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来源：
Energy Fuels | / 2卷 / 670-675期
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Compilation and indexing terms; Copyright 2025 Elsevier Inc;
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摘要：
Chemical analysis - Molecular oxygen - Desorption - Computation theory - Reaction intermediates - Quantum chemistry - Surface reactions - Cyclization - Nitrogen - Energy barriers
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