Computational Approaches to the Chemical Conversion of Carbon Dioxide

被引:155
作者
Cheng, Daojian [1 ]
Negreiros, Fabio R. [2 ]
Apra, Edoardo [3 ]
Fortunelli, Alessandro [2 ]
机构
[1] Beijing Univ Chem Technol, Div Mol & Mat Simulat, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
[2] CNR, IPCF, I-56124 Pisa, Italy
[3] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab Battelle, Richland, WA 99352 USA
基金
中国国家自然科学基金; 欧洲研究理事会;
关键词
catalysts; density functional theory; hydrogenation; reaction mechanisms; reduction; WATER-GAS-SHIFT; DENSITY-FUNCTIONAL THEORY; CATALYZED ELECTROCHEMICAL REDUCTION; TRANSITION-METAL CATALYSTS; CO2; HYDROGENATION; METHANOL SYNTHESIS; REACTION-MECHANISM; FORMIC-ACID; PHOTOCATALYTIC CONVERSION; RUTHENIUM(II)-CATALYZED HYDROGENATION;
D O I
10.1002/cssc.201200872
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The conversion of CO2 into fuels and chemicals is viewed as an attractive route for controlling the atmospheric concentration and recycling of this greenhouse gas, but its industrial application is limited by the low selectivity and activity of the current catalysts. Theoretical modeling, in particular density functional theory (DFT) simulations, provides a powerful and effective tool to discover chemical reaction mechanisms and design new catalysts for the chemical conversion of CO2, overcoming the repetitious and time/labor consuming trial-and-error experimental processes. In this article we give a comprehensive survey of recent advances on mechanism determination by DFT calculations for the catalytic hydrogenation of CO2 into CO, CH4, CH3OH, and HCOOH, and CO2 methanation, as well as the photo- and electrochemical reduction of CO2. DFT-guided design procedures of new catalytic systems are also reviewed, and challenges and perspectives in this field are outlined.
引用
收藏
页码:944 / 965
页数:22
相关论文
共 219 条
[91]   Finite Size Effects in Chemical Bonding: From Small Clusters to Solids [J].
Kleis, J. ;
Greeley, J. ;
Romero, N. A. ;
Morozov, V. A. ;
Falsig, H. ;
Larsen, A. H. ;
Lu, J. ;
Mortensen, J. J. ;
Dulak, M. ;
Thygesen, K. S. ;
Norskov, J. K. ;
Jacobsen, K. W. .
CATALYSIS LETTERS, 2011, 141 (08) :1067-1071
[92]   Effect of silver doping on the TiO2 for photocatalytic reduction of CO2 [J].
Koci, K. ;
Mateju, K. ;
Obalova, L. ;
Krejcikova, S. ;
Lacny, Z. ;
Placha, D. ;
Capek, L. ;
Hospodkova, A. ;
Solcova, O. .
APPLIED CATALYSIS B-ENVIRONMENTAL, 2010, 96 (3-4) :239-244
[93]   Nobel Lecture: Electronic structure of matter-wave functions and density functionals [J].
Kohn, W .
REVIEWS OF MODERN PHYSICS, 1999, 71 (05) :1253-1266
[94]   Density functional theory of electronic structure [J].
Kohn, W ;
Becke, AD ;
Parr, RG .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :12974-12980
[95]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[96]   Application of aberration-corrected TEM and image simulation to nanoelectronics and nanotechnology [J].
Korgel, Brian A. ;
Lee, D. C. ;
Hanrath, Tobias ;
Yacaman, Miguel Jose ;
Thesen, Alexander ;
Matijevic, Marco ;
Kilaas, Roar ;
Kisielowski, Christian ;
Diebold, Alain C. .
IEEE TRANSACTIONS ON SEMICONDUCTOR MANUFACTURING, 2006, 19 (04) :391-396
[97]   Advanced Nanoarchitectures for Solar Photocatalytic Applications [J].
Kubacka, Anna ;
Fernandez-Garcia, Marcos ;
Colon, Gerardo .
CHEMICAL REVIEWS, 2012, 112 (03) :1555-1614
[98]   New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces [J].
Kuhl, Kendra P. ;
Cave, Etosha R. ;
Abram, David N. ;
Jaramillo, Thomas F. .
ENERGY & ENVIRONMENTAL SCIENCE, 2012, 5 (05) :7050-7059
[99]   Photochemical and Photoelectrochemical Reduction of CO2 [J].
Kumar, Bhupendra ;
Llorente, Mark ;
Froehlich, Jesse ;
Dang, Tram ;
Sathrum, Aaron ;
Kubiak, Clifford P. .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63, 2012, 63 :541-+
[100]   Silicon nanotube as a promising candidate for hydrogen storage: From the first principle calculations to grand canonical Monte Carlo simulations [J].
Lan, Jianhui ;
Cheng, Daojian ;
Cao, Dapeng ;
Wang, Wenchuan .
JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (14) :5598-5604