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2018.01-2020.12: CO2電還原反應(yīng)中含銅二元金屬體系催化劑的第一性原理研究和設(shè)計(jì),國家自然科學(xué)青年基金，21703176，主持
2017.07-2020.06：銅合金催化CO2電還原的第一性原理研究，西南石油大學(xué)科研啟航計(jì)劃，2017QHZ013，主持
2017.01-2018.12: 納米銅微粒催化二氧化碳電還原的反應(yīng)機(jī)理研究，四川省教育廳2017年度科研理科重點(diǎn)項(xiàng)目，17ZA0421，主持
2016.08-2017.07: 乙醇蒸汽重整催化材料的第一性原理研究，四川省2016年留學(xué)回國人員科技活動(dòng)擇優(yōu)資助項(xiàng)目，主持

1. Wang, H., Luo, W. et al. Synergistically Enhanced Oxygen Reduction Electrocatalysis by Subsurface Atoms in Ternary PdCuNi Alloy Catalysts, Advanced Functional Materials 2018 28 (15), 1707219
2. Luo, W., Nie, X., Janik, M.J. and Asthagiri, A., Facet Dependence of CO2 Reduction Paths on Cu Electrodes. ACS Catalysis 2016 6(1): 219-229.
3. Akhade,S. A., Luo, W., Nie, X., Asthagiri, A. and Janik, M.J., Theoretical insight on reactivity trends in CO2 electroreduction across transition metals. Catalysis Science undefinedamp; Technology 2016, 6(4): 1042-1053.
4. Huang,Z., Luo, W., Ma, L., Yu, M., Ren, X., He, M., Polen, S., Click, K., Garrett, B, Lu, J., Amine, K., Hadad, C., Chen, W., Asthagiri, A. and Wu, Y., Dimeric [Mo2S12]2? Cluster: A Molecular Analogue of MoS2 Edges for Superior Hydrogen-Evolution Electrocatalysis. Angewandte Chemie International Edition2015, 54(50):15181-15185.
5. Akhade,S. A.; Luo, W.; Nie, X.; Bernstein, N. J.; Asthagiri, A.; Janik, M. J.,Poisoning Effect of Adsorbed CO During CO2 Electroreduction on LateTransition Metals. Phys. Chem. Chem. Phys. 2014, 16,20429-20435.
6. Nie,X., W. Luo, M. J. Janik and A. Asthagiri (2014). Reaction mechanisms ofCO2 electrochemical reduction on Cu(111) determined with density functionaltheory. Journal of Catalysis, 2014, 312(0): 108-122.
7. Luo,W.;Asthagiri, A., An Ab Initio Thermodynamics Study of Cobalt Surface Phases underEthanol Steam Reforming Conditions. Catal. Sci. undefinedamp; Technol. 2014,4, 3379-3389.
8. Luo,W.;Asthagiri, A., Density Functional Theory Study of Methanol Steam Reforming onCo(0001) and Co(111) Surfaces. J. Phys. Chem. C 2014, 118,15274-15285.
9. Liang,T.; Cheng, Y.-T.; Nie, X.; Luo, W.; Asthagiri, A.; Janik, M. J.;Andrews, E.; Flake, J.; Sinnott, S. B., Molecular Dynamics Simulations of CO2Reduction on Cu(111) and Cu/ZnO(10-10) Using Charge Optimized Many BodyPotentials. Catal. Commun. 2014, 52, 84-87.
10. Bao,X.; Nie, X.; von Deak, D.; Biddinger, E.; Luo, W.; Asthagiri, A.; Ozkan,U.; Hadad, C., A First-Principles Study of the Role of Quaternary-N Doping onthe Oxygen Reduction Reaction Activity and Selectivity of Graphene Edge Sites. Top.Catal. 2013, 56, 1623-1633.
11. Lei,Y.; Luo, W.; Zhu, Y., A Matching Algorithm for Catalytic Residue SiteSelection in Computational Enzyme Design. Protein Sci. 2011, 20,1566-1575.
12. Luo,W.;Pei, J.; Zhu, Y., A Fast Protein-Ligand Docking Algorithm Based on HydrogenBond Matching and Surface Shape Complementarity. J. Mol. Model. 2010,16, 903-913.

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