Microstructure Evolution and Its Correlation with Performance in Nitrogen-Containing Porous Carbon Prepared by Polypyrrole Carbonization: Insights from Hybrid Calculations.

ABSTRACT: The preparation of nitrogen-containing porous carbon (NCPC) materials by controlled carbonization is an exciting topic due to their high surface area and good conductivity for use in the fields of electrochemical energy storage and conversion. However, the poor controllability of amorphous porous carbon prepared by carbonization has always been a tough problem due to the unclear carbonation mechanism, which thus makes it hard to reveal the microstructure-performance relationship. To address this, here, we comprehensively employed reactive molecular dynamics (ReaxFF-MD) simulations and first-principles calculations, together with machine learning technologies, to clarify the carbonation process of polypyrrole, including the deprotonation and formation of pore structures with temperature, as

SUBMITTER: Li S 

PROVIDER: S-EPMC9147853 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature