Wiley Interdisciplinary Reviews Computational Molecular Science, Journal Year: 2025, Volume and Issue: 15(3)
Published: May 1, 2025
ABSTRACT The scientific trajectory in contemporary materials research has transitioned toward surface and interface engineering as critical determinants of functional performance, facilitating atomic‐level precision modulating physical chemical properties for advanced applications spanning device architectures, catalytic systems, electrochemical technologies. However, persistent challenges atomic‐scale characterization the resource‐intensive nature empirical optimization necessitate systematic implementation first‐principles calculations to elucidate fundamental mechanisms underlying experimental observations enable rational design surface/interface modifications. This review examines three advancements ab initio interfacial engineering: (1) revealing mechanism selective assembly activation phenomena on surfaces, (2) theoretical predictions strategies, (3) developing material databases with ionic/van der Waals components. We further address computational while proposing quantum‐mechanical methods next‐gen customized properties.
Language: Английский