Structural Elucidation of Covalent Organic Polymers (COP) and Their Linker Effect on Gas Adsorption Performance via Density Functional Theory Approach

Abstract

Investigation of the binding affinity gases on porous adsorbents are important for establishing understanding of effective carbon dioxide adsorption and design target specific sorbents for capturing hazardous gases for environmental protection and fuel upgrading. A Density Functional Theory (DFT) study that highlights the impact of covalent organic polymer (COP) design has been conducted to explain the molecular and electronic structure, investigate the interaction sites and elucidate the experimental findings on carbon dioxide (CO2) and nitrogen (N2) sorption on these porous structures. DFT calculations were used to infer the details of the type and the strength of the polymer – gas interaction modes at various interaction sites as well as to quantify short‐range interactions between the polymer – gas via topological characteristics analysis of intermolecular forces. Results obtained in this study were used to shed light on CO2 and N2 affinity of the studied polymer structures; interpretations regarding to the macroscopic behaviors were discussed and conclusions were attained on the characteristics of the adsorption type and mechanism.

Porous Aromatic Frameworks as a Platform for Multifunctional Applications

“…The crystalline materials are mainly classified as covalent organic frameworks (COFs), − porous organic cages (CCs), , and extrinsic porous molecules (EPMs). − Typical amorphous structures in a timed sequence include hyper-cross-linked polymers (HCPs), , polymers of intrinsic microporosity (PIMs), , conjugated microporous polymers (CMPs), , covalent triazine frameworks (CTFs), and porous aromatic frameworks (PAFs), among others (Figure ). − In this Outlook, we focus on PAFs as a representative organic porous material to investigate the correlation between structure and function and propose some feasible strategies to guide the preparation and development of porous materials for practical applications.…”

Molecularly Imprinted Porous Aromatic Frameworks for Molecular Recognition

“…In these cases, constructing diverse structures becomes the main concern for the state-of-the-art applications. With the help of the different preparation methods, porous organic materials connected by covalent bonds can be classified as hyper-cross-linked polymers (HCPs), , polymers of intrinsic microporosity (PIMs), , covalent organic frameworks (COFs), − conjugated microporous polymers (CMPs), , covalent triazine frameworks (CTFs), porous aromatic frameworks (PAFs), covalent organic polymers, and porous polymers, − etc., − in a timed sequence (Figure ). These materials have various structural characteristics: (1) HCPs are obtained by pillaring solvent-swelled polymers, generally through Friedel–Crafts alkylation, to expand the dense structure of flexible polymers.…”