Understanding CO2 Adsorption on a M1 (M2)-Promoted (Doped) MgO-CaO(100) Surface (M1 = Li, Na, K, and Rb, M2 = Sr): A DFT Theoretical Study

被引：25

作者：

Jang, Jun Min ^{[1
]}

Kang, Sung Gu ^{[1
]}

机构：

[1] Univ Ulsan, Sch Chem Engn, Daehakro 93, Ulsan 44610, South Korea

来源：

ACS SUSTAINABLE CHEMISTRY & ENGINEERING | 2019年 / 7卷 / 20期

基金：

新加坡国家研究基金会;

关键词：

density functional theory; CO2; adsorption; metal oxides; solid solution; promoter; dopant; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; SOLID SORBENTS; CAPTURE; CARBON; CAO; MGO; METALS; MECHANISM; OXIDE;

D O I：

10.1021/acssuschemeng.9b01223

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Global warming has become the most serious environmental problem over the past few decades. To identify ways of removing CO2, which is one of the key factors for global warming, this study examined CO2 adsorption on a MgO-CaO(100) surface by density functional theory. Promoters (M-1 = Li, Na, K, and Rb) and dopants (M-2 = Sr) were introduced to the solid-solution system to explain each chemical effect on the strength of CO2 adsorption on the solid-solution surface. Among the other promoted systems, Li-promoted MgO-CaO(100) showed the highest CO2 adsorption energy of -2.37 eV. Sr doping was found to be useful for making this solid-solution system reversible CO2 adsorbent by tuning the adsorption energy on the surface to -1.93 eV. The charge distribution was analyzed to obtain a deeper understanding of the promoter/dopant effect on CO(2 )adsorption.

引用

页码：16979 / 16984

页数：11

共 49 条

[21] Promoting alkali and alkaline-earth metals on MgO for enhancing CO2 capture by first-principles calculations [J].

Kim, Kiwoong ;

Han, Jeong Woo ;

Lee, Kwang Soon ;

Lee, Won Bo .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (45) :24818-24823

[22] Effect of Zirconia Doping on the Structure and Stability of CaO-Based Sorbents for CO2 Capture during Extended Operating Cycles [J].

Koirala, Rajesh ;

Gunugunuri, Krishna R. ;

Pratsinis, Sotiris E. ;

Smirniotis, Panagiotis G. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (50) :24804-24812

[23] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[24] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[25] A comparative study of CO2 sorption properties for different oxides [J].

Kumar S. ;

Saxena S.K. .

Materials for Renewable and Sustainable Energy, 2014, 3 (03)

[26] Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more [J].

Limas, Nidia Gabaldon ;

Manz, Thomas A. .

RSC ADVANCES, 2018, 8 (05) :2678-2707

[27] Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials [J].

Limas, Nidia Gabaldon ;

Manz, Thomas A. .

RSC ADVANCES, 2016, 6 (51) :45727-45747

[28] A study of metals promoted CaO-based CO2 sorbents for high temperature application by combining experimental and DFT calculations [J].

Liu, Liang ;

Hong, Dikun ;

Guo, Xin .

JOURNAL OF CO2 UTILIZATION, 2017, 22 :155-163

[29] PERIODIC BOUNDARY-CONDITIONS IN AB-INITIO CALCULATIONS [J].

MAKOV, G ;

PAYNE, MC .

PHYSICAL REVIEW B, 1995, 51 (07) :4014-4022

[30] Lime-Based Sorbents for High-Temperature CO2 Capture-A Review of Sorbent Modification Methods [J].

Manovic, Vasilije ;

Anthony, Edward J. .

INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH, 2010, 7 (08) :3129-3140

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