Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework

Ilham Hutama Putra; Fayza Yulia; Ihsan Ahmad Zulkarnain; Rizky Ruliandini; Agustino Zulys; Takuya Mabuchi; William Gonçalves; Nasruddin

doi:10.1134/S0036024422130040

Molecular Simulation Study of CO₂ Adsorption on Lanthanum-Based Metal Organic Framework

Ilham Hutama Putra, Fayza Yulia, Ihsan Ahmad Zulkarnain, Rizky Ruliandini, Agustino Zulys, Takuya Mabuchi, William Gonçalves, Nasruddin

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Abstract: The environmental threat caused by CO₂ emissions has become a serious concern throughout the world. The porous adsorption using metal-organic frameworks (MOFs) has attracted scientists due to the high feasibility potential for CO₂ adsorption application. This study evaluated equilibrium CO₂ adsorption with La-MOF using molecular dynamic (MD) and grand canonical Monte-Carlo (GCMC) simulations with La-MOF adsorbent based 2-pyrimidinecarbonitrile ligand to observe the molecular-level details in gas adsorption. The adsorption on La-MOF was observed at the pressure variations of 1–10 atm performed at 263–313 K, producing the CO₂ uptakes of 10.47 wt %. The results show the accuracy of potential parameters was used to describe the interaction of adsorbate and adsorbent. Furthermore, RDF of CO₂ molecules in La-MOF proved the role of ligands that can absorb more gases at closer distances; while at longer distances, lanthanum atoms play an important role in gas adsorption.

Original language	English
Pages (from-to)	3007-3014
Number of pages	8
Journal	Russian Journal of Physical Chemistry A
Volume	96
Issue number	13
DOIs	https://doi.org/10.1134/S0036024422130040
Publication status	Published - Dec 2022

Keywords

2-pyrimidinecarbonitrile ligand
adsorption
CO capture
GCMC/MD simulations
La-MOF

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10.1134/S0036024422130040

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title = "Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework",

abstract = "Abstract: The environmental threat caused by CO2 emissions has become a serious concern throughout the world. The porous adsorption using metal-organic frameworks (MOFs) has attracted scientists due to the high feasibility potential for CO2 adsorption application. This study evaluated equilibrium CO2 adsorption with La-MOF using molecular dynamic (MD) and grand canonical Monte-Carlo (GCMC) simulations with La-MOF adsorbent based 2-pyrimidinecarbonitrile ligand to observe the molecular-level details in gas adsorption. The adsorption on La-MOF was observed at the pressure variations of 1–10 atm performed at 263–313 K, producing the CO2 uptakes of 10.47 wt %. The results show the accuracy of potential parameters was used to describe the interaction of adsorbate and adsorbent. Furthermore, RDF of CO2 molecules in La-MOF proved the role of ligands that can absorb more gases at closer distances; while at longer distances, lanthanum atoms play an important role in gas adsorption.",

keywords = "2-pyrimidinecarbonitrile ligand, adsorption, CO capture, GCMC/MD simulations, La-MOF",

author = "Putra, {Ilham Hutama} and Fayza Yulia and Zulkarnain, {Ihsan Ahmad} and Rizky Ruliandini and Agustino Zulys and Takuya Mabuchi and William Gon{\c c}alves and Nasruddin",

note = "Funding Information: The authors acknowledge funding support from Bilateral Exchange Directorate General of Higher Education/Japan Society for the Promotion of Science Joint Research Projects 2021. Publisher Copyright: {\textcopyright} 2022, Pleiades Publishing, Ltd.",

year = "2022",

month = dec,

doi = "10.1134/S0036024422130040",

language = "English",

volume = "96",

pages = "3007--3014",

journal = "Russian Journal of Physical Chemistry A",

issn = "0036-0244",

publisher = "Pleiades Publishing",

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TY - JOUR

T1 - Molecular Simulation Study of CO2 Adsorption on Lanthanum-Based Metal Organic Framework

AU - Putra, Ilham Hutama

AU - Yulia, Fayza

AU - Zulkarnain, Ihsan Ahmad

AU - Ruliandini, Rizky

AU - Zulys, Agustino

AU - Mabuchi, Takuya

AU - Gonçalves, William

AU - Nasruddin,

N1 - Funding Information: The authors acknowledge funding support from Bilateral Exchange Directorate General of Higher Education/Japan Society for the Promotion of Science Joint Research Projects 2021. Publisher Copyright: © 2022, Pleiades Publishing, Ltd.

PY - 2022/12

Y1 - 2022/12

N2 - Abstract: The environmental threat caused by CO2 emissions has become a serious concern throughout the world. The porous adsorption using metal-organic frameworks (MOFs) has attracted scientists due to the high feasibility potential for CO2 adsorption application. This study evaluated equilibrium CO2 adsorption with La-MOF using molecular dynamic (MD) and grand canonical Monte-Carlo (GCMC) simulations with La-MOF adsorbent based 2-pyrimidinecarbonitrile ligand to observe the molecular-level details in gas adsorption. The adsorption on La-MOF was observed at the pressure variations of 1–10 atm performed at 263–313 K, producing the CO2 uptakes of 10.47 wt %. The results show the accuracy of potential parameters was used to describe the interaction of adsorbate and adsorbent. Furthermore, RDF of CO2 molecules in La-MOF proved the role of ligands that can absorb more gases at closer distances; while at longer distances, lanthanum atoms play an important role in gas adsorption.

AB - Abstract: The environmental threat caused by CO2 emissions has become a serious concern throughout the world. The porous adsorption using metal-organic frameworks (MOFs) has attracted scientists due to the high feasibility potential for CO2 adsorption application. This study evaluated equilibrium CO2 adsorption with La-MOF using molecular dynamic (MD) and grand canonical Monte-Carlo (GCMC) simulations with La-MOF adsorbent based 2-pyrimidinecarbonitrile ligand to observe the molecular-level details in gas adsorption. The adsorption on La-MOF was observed at the pressure variations of 1–10 atm performed at 263–313 K, producing the CO2 uptakes of 10.47 wt %. The results show the accuracy of potential parameters was used to describe the interaction of adsorbate and adsorbent. Furthermore, RDF of CO2 molecules in La-MOF proved the role of ligands that can absorb more gases at closer distances; while at longer distances, lanthanum atoms play an important role in gas adsorption.

KW - 2-pyrimidinecarbonitrile ligand

KW - adsorption

KW - CO capture

KW - GCMC/MD simulations

KW - La-MOF

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DO - 10.1134/S0036024422130040

M3 - Article

AN - SCOPUS:85145354267

SN - 0036-0244

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JO - Russian Journal of Physical Chemistry A

JF - Russian Journal of Physical Chemistry A

IS - 13

ER -

Molecular Simulation Study of CO₂ Adsorption on Lanthanum-Based Metal Organic Framework

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Keywords

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