Insights into the HCl formation and volatilization mechanism from organochlorine in coal: A DFT study

Fuel（2023）

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摘要

A study on HCl formation, bonding and volatilization mechanism in coal combustion using DFT and molecular dynamics.

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关键词

Hydrogen chloride,Organo-chlorine,Volatilization mechanism,Density functional theory,Binding mechanism

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