English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

High-temperature reactions widely exist in nature. However, they aredifficult to be characterized either experimentally or computationally. Theroutinely used minimum energy path (MEP) model in computational modeling ofchemical reactions is not justified to describe high-temperature reactionssince high-energy structures are actively involved there. In this study, usingCH4 decomposition on the Cu(111) surface as an example, we systematicallycompare MEP results with those obtained by explicitly sampling all relevantstructures via ab initio molecular dynamics (AIMD) simulations at differenttemperatures. Interestingly, we find that, for reactions protected by a strongsteric hindrance effect, the MEP is still effectively followed even at atemperature close to the Cu melting point. In contrast, without such aprotection, the flexibility of surface Cu atoms can lead to a significant freeenergy barrier reduction at a high temperature. Accordingly, some conclusionsabout graphene growth mechanisms based on MEP calculations should be revisited.Physical insights provided by this study can deepen our understanding onhigh-temperature surface reactions.

Can High-Temperature Reactions Be Described by a Minimum Energy Path Model? Steric Hindrance Matters