Determination of the surface properties and adsorption states of nanoporous materials using the zeta adsorption isotherm

Zhang, Wei; Chen, Wu; Li, You–Rong

doi:10.1039/d3cp02387g

Cited by 1 publication

(1 citation statement)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Many phenomena can occur when molecules adsorb on solid surface. The ability to understand and manipulate the interactions between molecules and surfaces opens up avenues for designing novel materials with tailored surface properties and optimizing the performance of existing systems [9][10][11][12][13][14][15]. While experimental techniques provide valuable information about surface adsorption, a deeper understanding at the atomic level requires the use of numerical simulations that can help us study the possible mechanisms and dynamics driving these processes [16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study

Moriggi,

Barbera,

Galimberti

et al. 2023

Molecules

View full text Add to dashboard Cite

The adsorption of organic molecules on graphene surfaces is a crucial process in many different research areas. Nano-sized carbon allotropes, such as graphene and carbon nanotubes, have shown promise as fillers due to their exceptional properties, including their large surface area, thermal and electrical conductivity, and potential for weight reduction. Surface modification methods, such as the “pyrrole methodology”, have been explored to tailor the properties of carbon allotropes. In this theoretical work, an ab initio study based on Density Functional Theory is performed to investigate the adsorption process of small volatile organic molecules (such as pyrrole derivatives) on graphene surface. The effects of substituents, and different molecular species are examined to determine the influence of the aromatic ring or the substituent of pyrrole’s aromatic ring on the adsorption energy. The number of atoms and presence of π electrons significantly influence the corresponding adsorption energy. Interestingly, pyrroles and cyclopentadienes are 10 kJ mol−1 more stable than the corresponding unsaturated ones. Pyrrole oxidized derivatives display more favorable supramolecular interactions with graphene surface. Intermolecular interactions affect the first step of the adsorption process and are important to better understand possible surface modifications for carbon allotropes and to design novel nanofillers in polymer composites.

show abstract

Section: Introductionmentioning

confidence: 99%

Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study

Moriggi,

Barbera,

Galimberti

et al. 2023

Molecules

View full text Add to dashboard Cite

show abstract

Determination of the surface properties and adsorption states of nanoporous materials using the zeta adsorption isotherm

Abstract: The adsorption process of porous materials has always been a popular field of research in interfacial physics, and the surface physical parameters of materials can be obtained from its adsorption...

Cited by 1 publication

References 46 publications

Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study

Adsorption Affinities of Small Volatile Organic Molecules on Graphene Surfaces for Novel Nanofiller Design: A DFT Study

Contact Info

Product

Resources

About