Adsorption onto zeolites: molecular perspective

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F21%3A73608075" target="_blank" >RIV/61989592:15640/21:73608075 - isvavai.cz</a>

Výsledek na webu

<a href="https://link.springer.com/article/10.1007%2Fs11696-021-01817-2" target="_blank" >https://link.springer.com/article/10.1007%2Fs11696-021-01817-2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11696-021-01817-2" target="_blank" >10.1007/s11696-021-01817-2</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption onto zeolites: molecular perspective

Popis výsledku v původním jazyce

2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent adsorption properties, zeolites have found application in diverse chemical processes, e.g., gas adsorption, water purification, and wastewater treatment. Prediction of zeolite performance for a targeted application saves time and expense as such projection could lead to the synthesis of optimum zeolite with adjusted properties. This review paper aims at encapsulating the latest findings on the use of 2D zeolite adsorbents studying three eminent molecular simulation techniques, namely molecular dynamics simulation, density functional theory, and Monte Carlo. Zeolites with precision structures and cost-efficiency for adsorption together with their adsorption capacity were correspondingly discussed in this review. Information gleaned from published reports on simulating zeolites&apos; adsorption properties could bridge with a brief comparison between the techniques mentioned to pave the way for scientists and industries to find the ideal method to predict zeolites performance and select the appropriate zeolite structure for the on-demand application.

Název v anglickém jazyce

Adsorption onto zeolites: molecular perspective

Popis výsledku anglicky

2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent adsorption properties, zeolites have found application in diverse chemical processes, e.g., gas adsorption, water purification, and wastewater treatment. Prediction of zeolite performance for a targeted application saves time and expense as such projection could lead to the synthesis of optimum zeolite with adjusted properties. This review paper aims at encapsulating the latest findings on the use of 2D zeolite adsorbents studying three eminent molecular simulation techniques, namely molecular dynamics simulation, density functional theory, and Monte Carlo. Zeolites with precision structures and cost-efficiency for adsorption together with their adsorption capacity were correspondingly discussed in this review. Information gleaned from published reports on simulating zeolites&apos; adsorption properties could bridge with a brief comparison between the techniques mentioned to pave the way for scientists and industries to find the ideal method to predict zeolites performance and select the appropriate zeolite structure for the on-demand application.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

21001 - Nano-materials (production and properties)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemical Papers

ISSN

0366-6352

e-ISSN

—

Svazek periodika

2021

Číslo periodika v rámci svazku

75

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

23

Strana od-do

6217-6239

Kód UT WoS článku

000687251900001

EID výsledku v databázi Scopus

2-s2.0-85112762065