Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1¯ 0) using charge optimized many body potentials

Catalysis Communications - Tập 52 - Trang 84-87 - 2014
Tao Liang1, Yu-Ting Cheng2, Xiaowa Nie3, Wenjia Luo3, Aravind Asthagiri3, Michael J. Janik4, Evan Andrews5, John Flake5, Susan B. Sinnott1
1Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA
2Department of Materials Science and Engineering, University of Florida, Gainesville, FL, 32611, USA
3Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, OH 43210, USA
4Department of Chemical Engineering, Pennsylvania State University, University Park, PA 16802, USA
5Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA 70803 USA

Tài liệu tham khảo

Behrens, 2012, Science, 336, 893, 10.1126/science.1219831 Razali, 2012, Renew. Sustain. Energy Rev., 16, 4951, 10.1016/j.rser.2012.04.012 Gupta, 2011, ACS Catal., 1, 641, 10.1021/cs2001048 Hori, 2008, Electrochemical CO2 reduction on metal electrodes, 89, 10.1007/978-0-387-49489-0_3 Gattrell, 2006, J. Electroanal. Chem., 594, 1, 10.1016/j.jelechem.2006.05.013 Le, 2011, J. Electrochem. Soc., 158, E45, 10.1149/1.3561636 Andrews, 2013, J. Electrochem. Soc., 160, H841, 10.1149/2.105311jes Peterson, 2010, Energy Environ. Sci., 3, 1311, 10.1039/c0ee00071j Durand, 2011, Surf. Sci., 605, 1354, 10.1016/j.susc.2011.04.028 Nie, 2013, Angew. Chem. Int. Ed., 52, 2459, 10.1002/anie.201208320 Montoya, 2013, Chemcatchem, 5, 737, 10.1002/cctc.201200564 Liang, 2013, Mater. Sci. Eng., R, 74, 255, 10.1016/j.mser.2013.07.001 Kresse, 1996, Phys. Rev. B, 54, 11169, 10.1103/PhysRevB.54.11169 Blochl, 1994, Phys. Rev. B, 50, 17953, 10.1103/PhysRevB.50.17953 Kresse, 1999, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758 Burke, 1996, Phys. Rev. A, 53, R2915, 10.1103/PhysRevA.53.R2915 Liang, 2012, J. Phys. Chem. A, 116, 7976, 10.1021/jp212083t Cheng, 2014, Surf. Sci., 621, 109, 10.1016/j.susc.2013.10.025 Shin, 2012, MRS Bull., 37, 504, 10.1557/mrs.2012.95 Plimpton, 1995, J. Comput. Phys., 117, 1, 10.1006/jcph.1995.1039 Plimpton, 2012, MRS Bull., 37, 513, 10.1557/mrs.2012.96 Norskov, 2004, J. Phys. Chem. B, 108, 17886, 10.1021/jp047349j Zuo, 2012, Appl. Surf. Sci., 261, 640, 10.1016/j.apsusc.2012.08.074
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Catalysis Communications

Tập 52

84-87

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