Enhanced hydrogen bonding <i>via</i> epoxide-functionalization restricts mobility in poly(ethylenimine) for CO ₂ capture

Abstract

Free energy sampling, deep potential molecular dynamics, and characterizations provide insights into the impact of epoxide-functionalization on the hydrogen bonding and mobility of poly(ethylenimine), a promising CO₂ sorbent. These findings rationalize the anti-degradation effects of epoxide functionalization and open up new avenues for designing more durable CO₂ sorbents.