Materials genomics methods for high-throughput construction of COFs and targeted synthesis.
Nat Commun
; 9(1): 5274, 2018 12 10.
Article
em En
| MEDLINE
| ID: mdl-30531790
ABSTRACT
Materials genomics represents a research mode for materials development, for which reliable methods for efficient materials construction are essential. Here we present a methodology for high-throughput construction of covalent organic frameworks (COFs) based on materials genomics strategy, in which a gene partition method of genetic structural units (GSUs) with reactive sites and quasi-reactive assembly algorithms (QReaxAA) for structure generation were proposed by mimicking the natural growth processes of COFs, leading to a library of 130 GSUs and a database of ~470,000 materials containing structures with 10 unreported topologies as well as the existing COFs. As a proof-of-concept example, two generated 3D-COFs with ffc topology and two 2D-COFs with existing topologies were successfully synthesized. This work not only presents useful genomics methods for developing COFs and largely extended the COF structures, but also will stimulate the switch of materials development mode from trial-and-error to theoretical prediction-experimental validation.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Técnicas de Química Sintética
/
Bases de Dados de Compostos Químicos
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Estruturas Metalorgânicas
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2018
Tipo de documento:
Article