Interactive CO2 adsorption on the BaO (100) surface: A density functional theory (DFT) study

Soonchul Kwon; Jung Bae Hwang; Hanlim Lee; Wang Ro Lee

doi:10.5012/bkcs.2010.31.8.2219

Interactive CO₂ adsorption on the BaO (100) surface: A density functional theory (DFT) study

Soonchul Kwon^*
, Jung Bae Hwang
, Hanlim Lee
, Wang Ro Lee

^*Corresponding author for this work

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Georgia Institute of Technology
Spectro
Chonnam National University
Yonsei University

Research output: Contribution to journal › Journal article › peer-review

16 Scopus citations

Abstract

A density functional theory (DFT) study of CO₂adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single CO₂molecule and a pair of CO₂molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that CO ₂was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive CO₂adsorption on the BaO (100) surface, a pair of CO₂molecules was bound to neighboring and distant oxygen sites. The interactive CO₂adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between CO₂molecules.

Original language	English
Pages (from-to)	2219-2222
Number of pages	4
Journal	Bulletin of the Korean Chemical Society
Volume	31
Issue number	8
DOIs	https://doi.org/10.5012/bkcs.2010.31.8.2219
State	Published - 2010.08.20

Keywords

Adsorption
BaO
CO
Density functional theory

Quacquarelli Symonds(QS) Subject Topics

Chemistry

Access to Document

10.5012/bkcs.2010.31.8.2219

Cite this

@article{e5ea1f1088ad49ef998b263db3288703,

title = "Interactive CO2 adsorption on the BaO (100) surface: A density functional theory (DFT) study",

abstract = "A density functional theory (DFT) study of CO2adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single CO2molecule and a pair of CO2molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that CO 2was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive CO2adsorption on the BaO (100) surface, a pair of CO2molecules was bound to neighboring and distant oxygen sites. The interactive CO2adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between CO2molecules.",

keywords = "Adsorption, BaO, CO, Density functional theory",

author = "Soonchul Kwon and Hwang, \{Jung Bae\} and Hanlim Lee and Lee, \{Wang Ro\}",

year = "2010",

month = aug,

day = "20",

doi = "10.5012/bkcs.2010.31.8.2219",

language = "English",

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pages = "2219--2222",

journal = "Bulletin of the Korean Chemical Society",

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TY - JOUR

T1 - Interactive CO2 adsorption on the BaO (100) surface

T2 - A density functional theory (DFT) study

AU - Kwon, Soonchul

AU - Hwang, Jung Bae

AU - Lee, Hanlim

AU - Lee, Wang Ro

PY - 2010/8/20

Y1 - 2010/8/20

N2 - A density functional theory (DFT) study of CO2adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single CO2molecule and a pair of CO2molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that CO 2was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive CO2adsorption on the BaO (100) surface, a pair of CO2molecules was bound to neighboring and distant oxygen sites. The interactive CO2adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between CO2molecules.

AB - A density functional theory (DFT) study of CO2adsorption on barium oxide (BaO) adsorbents is conducted to understand the chemical activity of the oxygen site on the BaO (100) surface. This study evaluated the adsorption energies and geometries of a single CO2molecule and a pair of CO2molecules on the BaO (100) surface. A quantum calculation was performed to obtain information on the molecular structures and molecular reaction mechanisms; the results of the calculation indicated that CO 2was adsorbed on BaO to form a stable surface carbonate with strong chemisorption. To study the interactive CO2adsorption on the BaO (100) surface, a pair of CO2molecules was bound to neighboring and distant oxygen sites. The interactive CO2adsorption on the BaO surface was found to slightly weaken the adsorption energy, owing to the interaction between CO2molecules.

KW - Adsorption

KW - BaO

KW - CO

KW - Density functional theory

UR - https://www.scopus.com/pages/publications/77956131674

U2 - 10.5012/bkcs.2010.31.8.2219

DO - 10.5012/bkcs.2010.31.8.2219

M3 - Journal article

AN - SCOPUS:77956131674

SN - 0253-2964

VL - 31

SP - 2219

EP - 2222

JO - Bulletin of the Korean Chemical Society

JF - Bulletin of the Korean Chemical Society

IS - 8

ER -