Interaction Mechanism of CO2 Ambient Adsorption on Transition-Metal-Coated Boron Sheets

被引：14
作者：
Truong Ba Tai [1 ]
Minh Tho Nguyen [1 ,2 ]
机构：
[1] Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
[2] Inst Computat Sci & Technol HoChiMinh City ICST, QuangTrung Software Ctr, Ho Chi Minh City, Vietnam
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 2013年 / 19卷 / 09期
关键词：
adsorption; boron; carbon dioxide; chemisorption; density functional calculations; 2-DIMENSIONAL BORON; CARBON-DIOXIDE; ORGANIC FRAMEWORKS; NANOTUBE BUNDLES; CAPTURE;
D O I：
10.1002/chem.201203664
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Getting attached: Ca- and Sc-coated α-boron sheets are excellent absorbents for ambient CO2 capture with remarkably high adsorption energies (Eads) up to 3.0 eV (see figure). More importantly, the interaction mechanism between Sc and boron substrate and CO2 in chemisorption configurations is nonclassical and emerges in a two-step process. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：2942 / 2946
页数：5
相关论文
共 25 条
[1]   High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture [J].
Banerjee, Rahul ;
Phan, Anh ;
Wang, Bo ;
Knobler, Carolyn ;
Furukawa, Hiroyasu ;
O'Keeffe, Michael ;
Yaghi, Omar M. .
SCIENCE, 2008, 319 (5865) :939-943
[2]   Ambient Carbon Dioxide Capture by Boron-Rich Boron Nitride Nanotube [J].
Choi, Heechol ;
Park, Young Choon ;
Kim, Yong-Hyun ;
Lee, Yoon Sup .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (07) :2084-2087
[3]   DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage [J].
Er, Suleyman ;
de Wijs, Gilles A. ;
Brocks, Geert .
JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (43) :18962-18967
[4]   Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation [J].
Fuchs, M ;
Da Silva, JLF ;
Stampfl, C ;
Neugebauer, J ;
Scheffler, M .
PHYSICAL REVIEW B, 2002, 65 (24) :2452121-24521213
[5]  
Galeev T. R., 2012, ANGEW CHEM, V124, P2143
[6]   Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials [J].
Gao, Yi ;
Zeng, X. C. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (38)
[7]   Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture [J].
Herm, Zoey R. ;
Swisher, Joseph A. ;
Smit, Berend ;
Krishna, Rajamani ;
Long, Jeffrey R. .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (15) :5664-5667
[8]   Theoretical study on the reaction mechanism of Sc atoms with carbon dioxide [J].
Hwang, DY ;
Mebel, AM .
CHEMICAL PHYSICS LETTERS, 2002, 357 (1-2) :51-58
[9]   Ca-Coated Boron Fullerenes and Nanotubes as Superior Hydrogen Storage Materials [J].
Li, Ming ;
Li, Yafei ;
Zhou, Zhen ;
Shen, Panwen ;
Chen, Zhongfang .
NANO LETTERS, 2009, 9 (05) :1944-1948
[10]   Comparative study of CO2 capture by carbon nanotubes, activated carbons, and zeolites [J].
Lu, Chungsying ;
Bai, Hsunling ;
Wu, Bilen ;
Su, Fengsheng ;
Fen-Hwang, Jyh .
ENERGY & FUELS, 2008, 22 (05) :3050-3056
123