Dados DFT sobre ativação de O2 para formar ROS na superfície Ag3PO4(110) com a adsorção de clusters Agx
收藏DataCite Commons2026-01-16 更新2026-05-07 收录
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https://redu.unicamp.br/citation?persistentId=doi:10.25824/redu/DKZKT4
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资源简介：
This research builds a DFT/VASP workflow to study how metallic Ag clusters (Ag₁–Ag₅) form and stabilize on Ag₃PO₄ surfaces and how they affect O₂ adsorption, linking surface thermodynamics to catalytic/photocatalytic reactivity. It benchmarks bulk reference energies, compares multiple surface terminations (ST1–ST6) via surface energies to select the most stable slab, then evaluates cluster stability and O₂ adsorption geometries/energies, supported by Python automation for slab/supercell preparation and post-processing of key descriptors such as work function and Ag d-band center
提供机构：
Repositório de Dados de Pesquisa da Unicamp
创建时间：
2026-01-15
