Determination of Shape-Reactivity Relationships in Al- Nanoclusters

29th Workshop on Recent Developments in Computer Simulation Studies in Condensed Matter Physics

物理学;计算机科学

Mason, Sara E.^1 ; Corum, Katie W.^1 ; Bjorklund, Jennifer L.^1

Department of Chemistry, University of Iowa, Iowa City

IA

52242, United States^1

关键词: Adsorption process;    Conceptual understanding;    First principles models;    Future predictions;    Molecular levels;    Reactive materials;    Substrate properties;    Surface science;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/750/1/012007/pdf
DOI  :  10.1088/1742-6596/750/1/012007

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

First-principles modeling of reactive materials offers a means of developing molecular- level understanding of adsorption processes. Geochemical surface science is in need of conceptual understanding of what substrate properties govern reactivity. Here, we review and expand upon some of our density functional theory modeling studies of ion adsorption on giant polyaluminum cation species. Where appropriate, we relate our findings to experimental information, and aim to generalize our results to enable future predictions.