Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study

Hoje Chun; Joonhee Kang; Byungchan Han

doi:10.1021/acs.jpcc.8b00721

Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study

Hoje Chun, Joonhee Kang, Byungchan Han

Department of Chemical and Biomolecular Engineering

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

8 Citations (Scopus)

Abstract

Safe control and removal of radioactive iodine gases (I-129 and I-131) leaking from the accidents in chemical factories or nuclear industries are of importance because of their critical damage to the biosphere. We study the adsorptive removal of the off-gaseous iodine using transition metals of group 10 and group 11 under humid conditions. First-principles calculations enable to capture key adsorption natures of iodine and water molecules on the adsorbent surfaces. The underlying mechanism is analyzed by thermodynamic free energies, electronic structures, and surface work function changes. Our results unveil why silver metal shows notably outstanding efficiency for the iodine removal. We propose an innovative and insightful map to guide sorting out the best metal adsorbents and impregnants for dramatic improvement of the adsorptive removal of the radioactive iodine gas. Our study is useful for preventing critical risks from chemical and nuclear accidents.

Original language	English
Pages (from-to)	11799-11806
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	122
Issue number	22
DOIs	https://doi.org/10.1021/acs.jpcc.8b00721
Publication status	Published - 2018 Jun 7

Bibliographical note

Funding Information:
This work was supported by the Defense Industry Technology Center (DITC) of Korea (contract grant number UC15000ID) and the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (project no. 2013M3A6B1078882).

Publisher Copyright:
Copyright © 2018 American Chemical Society.

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Access to Document

10.1021/acs.jpcc.8b00721

Cite this

@article{0e7bee095fc8408bb2a053e6034db3a7,

title = "Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study",

abstract = "Safe control and removal of radioactive iodine gases (I-129 and I-131) leaking from the accidents in chemical factories or nuclear industries are of importance because of their critical damage to the biosphere. We study the adsorptive removal of the off-gaseous iodine using transition metals of group 10 and group 11 under humid conditions. First-principles calculations enable to capture key adsorption natures of iodine and water molecules on the adsorbent surfaces. The underlying mechanism is analyzed by thermodynamic free energies, electronic structures, and surface work function changes. Our results unveil why silver metal shows notably outstanding efficiency for the iodine removal. We propose an innovative and insightful map to guide sorting out the best metal adsorbents and impregnants for dramatic improvement of the adsorptive removal of the radioactive iodine gas. Our study is useful for preventing critical risks from chemical and nuclear accidents.",

author = "Hoje Chun and Joonhee Kang and Byungchan Han",

note = "Funding Information: This work was supported by the Defense Industry Technology Center (DITC) of Korea (contract grant number UC15000ID) and the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (project no. 2013M3A6B1078882). Publisher Copyright: Copyright {\textcopyright} 2018 American Chemical Society.",

year = "2018",

month = jun,

day = "7",

doi = "10.1021/acs.jpcc.8b00721",

language = "English",

volume = "122",

pages = "11799--11806",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions

T2 - First-Principles Study

AU - Chun, Hoje

AU - Kang, Joonhee

AU - Han, Byungchan

N1 - Funding Information: This work was supported by the Defense Industry Technology Center (DITC) of Korea (contract grant number UC15000ID) and the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (project no. 2013M3A6B1078882). Publisher Copyright: Copyright © 2018 American Chemical Society.

PY - 2018/6/7

Y1 - 2018/6/7

N2 - Safe control and removal of radioactive iodine gases (I-129 and I-131) leaking from the accidents in chemical factories or nuclear industries are of importance because of their critical damage to the biosphere. We study the adsorptive removal of the off-gaseous iodine using transition metals of group 10 and group 11 under humid conditions. First-principles calculations enable to capture key adsorption natures of iodine and water molecules on the adsorbent surfaces. The underlying mechanism is analyzed by thermodynamic free energies, electronic structures, and surface work function changes. Our results unveil why silver metal shows notably outstanding efficiency for the iodine removal. We propose an innovative and insightful map to guide sorting out the best metal adsorbents and impregnants for dramatic improvement of the adsorptive removal of the radioactive iodine gas. Our study is useful for preventing critical risks from chemical and nuclear accidents.

AB - Safe control and removal of radioactive iodine gases (I-129 and I-131) leaking from the accidents in chemical factories or nuclear industries are of importance because of their critical damage to the biosphere. We study the adsorptive removal of the off-gaseous iodine using transition metals of group 10 and group 11 under humid conditions. First-principles calculations enable to capture key adsorption natures of iodine and water molecules on the adsorbent surfaces. The underlying mechanism is analyzed by thermodynamic free energies, electronic structures, and surface work function changes. Our results unveil why silver metal shows notably outstanding efficiency for the iodine removal. We propose an innovative and insightful map to guide sorting out the best metal adsorbents and impregnants for dramatic improvement of the adsorptive removal of the radioactive iodine gas. Our study is useful for preventing critical risks from chemical and nuclear accidents.

UR - http://www.scopus.com/inward/record.url?scp=85046624658&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85046624658&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.8b00721

DO - 10.1021/acs.jpcc.8b00721

M3 - Article

AN - SCOPUS:85046624658

SN - 1932-7447

VL - 122

SP - 11799

EP - 11806

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 22

ER -

Universal Scaling Relationship to Screen an Efficient Metallic Adsorbent for Adsorptive Removal of Iodine Gas under Humid Conditions: First-Principles Study

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this