Kwak, Dongwook; Wang, Mengjing; Koski, Kristie; Zhang, Liang; Sokol, Henry; Maric, Radenka; Lei, Yu "Molybdenum tri-oxide (α-MoO3) nanoribbons for ultrasensitive ammonia (NH3) gas detection: Integrated experimental and DFT simulation studies" ACS Appl. Mater. Interfaces 2019
Akbashev, A.R.; Zhang, L.; Chueh, W.C.; Vojvodic, A. “Activation of SrTiO3 with Subsurface SrRuO3 for Oxygen Evolution Reaction”, Energy Environ. Sci., 2018, 11, 1762-1769
Anderson, R. M.; Yancey, D. F; Zhang, L.; Chill, S. T.; Henkelman, G.; Crooks R. M. “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity”, Acc. Chem. Res., 2015, 48, 1351-1357.
Zhang, L.; Henkelman, G. “Computational Design of Alloy-Core@Shell Metal Nanoparticle Catalysts”, ACS Catal., 2015, 5, 655-660.
Garcia, S.; Zhang, L.; Piburn, G. W.; Henkelman, G.; Humphrey, S. M. “Microwave Synthesis of Classically Immiscible Rhodium-Silver and Rhodium-Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts”, ACS Nano, 2014, 8, 11512-11521.
29. Kwak, D.; Wang, M.; Koski, K.; Zhang, L.; Sokol, H.; Maric, R.; Lei, Y. “Molybdenum tri-oxide (α-MoO3) nanoribbons for ultrasensitive ammonia (NH3) gas detection: Integrated experimental and DFT simulation studies”, ACS Appl. Mater. Interfaces, 2019 (in press)
28. Rodríguez-Fernández, J.; Sun, Z.; Zhang, L.; Tan, T.; Curto A.; Fester, J.; Vojvodic, A.; Lauritsen J. V. “Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)”, J. Chem. Phys. 2019, 150, 041731 (JCP Editors' Choice)
Prior to UCONN:
27. Lucci, F. R.; Zhang, L.; Thuening, T.; Uhlman , M. B.; Schilling, A. C.; Henkelman, G.; Sykes, E. C. H., "The Effect of Single Pd Atoms on the Energetics of Recombinative O2 Desorption from Au (111)". Surf. Sci., 2018, 677, 296–300.
26. Akbashev, A.R.; Zhang, L.; Chueh, W.C.; Vojvodic, A. “Activation of SrTiO3 with Subsurface SrRuO3 for Oxygen Evolution Reaction”, Energy Environ. Sci., 2018, 11, 1762-1769 (Inside Cover)
25. Shin, K.; Zhang, L.; An, H.; Ha, H.; Yoo, M.; Lee, H. M.; Henkelman, G.; Kim, H. Y. “Interface Engineering for A Rational Design of Poison-free Bimetallic CO Oxidation Catalysts”, Nanoscale, 2017, 9, 5244-5253.
24. Corona, B.; Howard, M.; Zhang, L.; Henkelman, G. “Computational Screening of Core-Shell Nanoparticles for the Hydrogen Evolution and Oxygen Reduction Reactions”, J. Chem. Phys., 2016, 145, 244708.
23. Luo, L.; Zhang, L.; Duan, Z.; Lapp, A. S.; Henkelman, G.; Crooks R. M. “Efficient CO Oxidation Using Dendrimer-Encapsulated Pt Nanoparticles Activated with <2% Cu Surface Atoms”, ACS Nano., 2016, 10, 8760-8769.
22. Kunal, P.; Li, H.; Dewing, B. L.; Zhang, L.; Jarvis, K.; Henkelman, G.; Humphrey S. M. “Microwave-Assisted Synthesis of PdAu Alloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity”, ACS Catal., 2016, 6, 4882-4893.
21. Xiao, P.; Duncan, J.; Zhang, L.; Henkelman, G. “Ridge-Based Bias Potentials to Accelerate Molecular Dynamics”, J. Chem. Phys., 2015, 143, 244104.
20. Anderson, R. M.; Zhang, L.; Wu, D.; Brankovic, S. R.; Henkelman, G.; Crooks R. M. “A Theoretical and Experimental In-Situ Electrochemical Infrared Spectroscopy Study of Adsorbed CO on Pt Dendrimer- Encapsulated Nanoparticles”, J. Electrochem. Soc., 2015, 163, H3061.
19. Zhang, L.; Chill, S.; Henkelman, G. “Distributed Replica Dynamics”, J. Chem. Phys., 2015, 143, 174112.
18. Luo, L.; Zhang, L.; Henkelman, G.; Crooks R. M. “Unusual Activity Trend for CO Oxidation on PdxAu140-x @Pt Core@shell Nanoparticle Electrocatalysts”, J. Phys. Chem. Lett., 2015, 6, 2562-2568.
17. Yu, W.-Y.; Zhang, L., Mullen, G.; Henkelman G.; Mullins, C. B. “Effect of Annealing in Oxygen on Alloy Structures of Pd-Au Bimetallic Model Catalysts”, Phys. Chem. Chem. Phys., 2015, 17, 20588-20596.
16. Yu, W.-Y.; Zhang, L., Mullen, G.; Henkelman G.; Mullins, C. B. “Oxygen Activation and Reaction on Pd-Au Bimetallic Surfaces”, J. Phys. Chem. C, 2015, 119, 11754-11762.
15. Anderson, R. M.; Yancey, D. F; Zhang, L.; Chill, S. T.; Henkelman, G.; Crooks R. M. “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity”, Acc. Chem. Res., 2015, 48, 1351-1357.
14. Zhang, L.; Anderson, R. M; Crooks R. M; Henkelman, G. “Correlating Structure and Function of Metal Nanoparticles for Catalysis”, Surf. Sci., 2015, 640, 65-72.
13. Mullen, G. M.; Zhang, L.; Evans, E. J. Jr; Yan, T.; Henkelman, G.; Mullins, C. B. “Control of Selectivity in Allylic Alcohol Oxidation on Gold Surfaces: The Role of Oxygen Adatoms and Hydroxyl Species”, Phys. Chem. Chem. Phys., 2015, 17, 4730-4738.
12. Zhang, L.; Henkelman, G. “Computational Design of Alloy-Core@Shell Metal Nanoparticle Catalysts”, ACS Catal., 2015, 5, 655-660.
11. Garcia, S.; Zhang, L.; Piburn, G. W.; Henkelman, G.; Humphrey, S. M. “Microwave Synthesis of Classically Immiscible Rhodium-Silver and Rhodium-Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts”, ACS Nano, 2014, 8, 11512-11521.
10. Chill, S. T.; Welborn, M.; Terrell, R.; Zhang, L.; Berthet, J-C.; Pedersen, A; Jónsson, H.; Henkelman, G. “EON: Software for Long Time Simulations of Atomic Scale Systems”, Model. Simul. Mater. Sci. Eng., 2014, 22, 055002.
9. Mullen, G. M.; Zhang, L.; Evans, E. J. Jr; Yan, T; Henkelman, G.; Mullins, C. B. “Oxygen and Hydroxyl Species Induce Multiple Reaction Pathways for the Partial Oxidation of Allyl Alcohol on Gold”, J. Am. Chem. Soc., 2014, 136(17) 6489-6498.
8. Anderson, R. M.; Zhang, L.; Frenkel, A. I.; Henkelman, G.; Crooks R. M. “An Experimental and Theoretical Investigation of the Inversion of Pd@Pt Core@Shell Dendrimer-Encapsulated Nanoparticles”, ACS Nano, 2013, 7, 9345-9353.
7. Zhang, L. and Henkelman, G. “Design of Pt-shell Nanoparticles with Alloy Cores for the Oxygen Reduction Reaction”, ACS Nano, 2013, 7, 9168-9172.
6. Zhang, L.; Kim, H. Y.; Henkelman, G. “CO Oxidation at the Au-Cu Interface of Bimetallic Nanoclusters Supported on CeO2 (111)”, J. Phys. Chem. Lett., 2013, 4, 2943-2947.
5. Yancey, D. F.; Chill, S. T.; Zhang, L.; Frenkel, A. I.; Henkelman, G.; Crooks, R. M. “A Theoretical and Experimental Examination of Systematic Ligand-Induced Disorder in Au Dendrimer Encapsulated Nanoparticles”, Chem. Sci., 2013, 4, 2912-2921.
4. Iyyamperumal, R.; Zhang, L.; Henkelman, G.; Crooks, R. M. “Efficient Electrocatalytic Oxidation of Formic Acid Using Au@Pt Dendrimer Encapsulated Nanoparticles”, J. Am. Chem. Soc., 2013, 135, 5521-5524.
3. Zhang, L.; Henkelman, G. “Tuning the Oxygen Reduction Activity of Pd Shell Nanoparticles with Random Alloy Cores”, J. Phys. Chem. C, 2012, 111, 120860-120865.
2. Yancey, D. F.; Zhang, L.; Crooks, R. M.; Henkelman, G. “Au@Pt Dendrimer Encapsulated Nanoparticles as Model Electrocatalysts for Comparison of Experiment and Theory”, Chem. Sci., 2012, 4, 1033.
1. Tang, W.; Zhang, L.; Henkelman, G. “Catalytic Activity of Pd/Cu Random Alloy Nanoparticles for Oxygen Reduction”, J. Phys. Chem. Lett., 2011, 11, 1328-1331.