Cong Liu preview image

Cong Liu

Chemist

Biography

Cong Liu is a research chemist in the Catalysis Science Group of the Chemical Sciences and Engineering Division at Argonne. Her research interests are computational catalysts/materials design for energy conversion and storage, development of computational methods and models for complex catalytic systems, and development of high-level quantum mechanical methods for solid-state catalysis.

Education 
B.S., Applied Chemistry, Shenyang University of Chemical Technology, 2007        
Ph.D., Physical Chemistry, University of North Texas, 2013

Research and Professional Experience 
2021-present   Chemist, Chemical Sciences and Engineering Division, Argonne

2022-present   CASE Fellow, Consortium for Advanced Science and Engineering (CASE), University of Chicago

2020-present   Courtesy Faculty, Department of Chemistry, Oregon State University 

2016-2021    Assistant Chemist, Chemical Sciences and Engineering Division, Argonne

2013-2016    Argonne Scholar, Materials Science Division, Argonne     

Current Projects 

  • DOE BES Catalysis Program, ​“Catalysis Science Program: Electronic Cooperativity in Supported Single- and Multinuclear-Sites for Catalytic C-C and C-H Bonds Functionalization”, 2016 – present
  • DOE BES Materials Science and Engineering Program, ​“Selective Interface Synthesis: Directing Atomic Structure at Defective Interfaces”, 2023 – present
  • DOE BES Computational Chemical Science (CCS) Program: Exascale Localized Multireference Wave Function Method for Polymer Upcycling Catalysis, 2022-2025
  • DOE FECM program: Accelerating CCS Technology (ACT) Consortium, ​“Next Generation Electrochemical System for Sustainable Direct CO2 Capture and Utilization/Storage as Clean Solar Fuel (NEXTCCUS)”, 2022 – 2025
  • DOE BES Clean Energy and Low-carbon Manufacture (CEM) Program: Molecularly Defined Multi-Metal Clusters for Solar Energy Conversion, 2022-2025
  • DOE EERE Program, Electrocat consortium, 2020 – present
  • UChicago-Argonne Innovation Seed Program, ​“Integrated CO2 Capture and Conversion”, 2022 – 2025
  • Argonne LDRD Program, ​“Advancing Midstream Electrochemical Separation of Rare Earth Elements”, 2024-2025

Honors 
- Leadership Academy for Women in Science and Engineering Leadership Development, Chicago IL 2023                                                                                 

-Outstanding Reviewer Award, Elsevier Journal: Computational and Theoretical Chemistry, 2015                                                                                                

-Argonne Director’s Fellowship, Argonne National Laboratory, 2013

- Chemical Computing Group (CCG) Research Excellence Award, 243th American Chemical Society National Meeting, 2012    

- Thesis and Dissertation Fellowship, University of North Texas, 2012

- Outstanding International Graduate Student, University of North Texas, 2013

- Ed and Julia Hodges Memorial Scholarship for Outstanding Graduate Research, University of North Texas, 2012  
 

Publications: Google Scholar

  1. X. Li, S. Havenridge, H. Gholipour-Ranjbar, D. Forbes, W. Crain, C. Liu, J. Laskin. Structural Changes in Metal Chalcogenide Nanoclusters Associated with Single Heteroatom Incorporation. J.  Phys. Chem. A 2025, 129 (5), 1310-1317.
  2. A. R. Bielinski, J. Xu, S. Y. Htun, S. O. Hruszkewycz, C. Liu, A. B. F. Martinson. Thermodynamics of MgO Atomic Layer Deposition Surface Reactions.ACS Materials Lett. 2025, 7, 577−584.
  3. N. P. Jayaweera, S. Havenridge, A. R. Bielinski, K. Kim, N. B. Thompson, J. M. Hoffman, A. M. Wheaton, P. Sarkar, R. Pathak, J. W. Elam, C. Liu, K. L. Mulfort, A. B. F. Martinson. Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters. Angew. Chem. Int. Ed. 2025, e202421259.
  4. A. M. Harzandi, S. P. Amouzesh, J. Xu, T. Baghban-Ronaghi, S. Shadman, F. Collins, G. Kim, W. Kaminsky, L. A. Curtiss, C. Liu, M. Asadi. Electrosynthesis of high purity ethylene using high-index facet Cu2O nanocrystals electrocatalyst. Appl. Catal. B: Environ. Ener. 2025, 366, 125053.
  5. R. Khurana and C. Liu.Unveiling the Redox Noninnocence of Metallocorroles: Exploring K-Edge X-ray Absorption Near-Edge Spectroscopy with a Multiconfigurational Wave Function Approach. J. Phys. Chem. Lett. 2024, 15, 10985-10995. 
  6. R. Khurana, V. Agarawal, and C. Liu.Exploring the Computational Aspects of Propylene Oligomerization Catalysis Using M′2M Type Trimetallic MOF Nodes. J. Phys. Chem. C 2024, 128 (40), 16986-16995.
  7. K. Kim, S. Havenridge, N. J. Zaluzec, D. Kang, N. P. Jayaweera, J. W. Elam, K. L. Mulfort, C. Liu, and A. B. F. Martinson. ACS Nano 2024 18 (45), 31372-31380.
  8. S. Gao, B. Li, Q. Zhu, J. Yang, J. Xu, B. An, C. Liu, Q. Wu, Q. Liu, Z. Zhang, Y. Cheng. A Fluorinated Lewis Acidic Organoboron Tunes Polysulfide Complex Structure for High-Performance Lithium-Sulfur Batteries. Adv. Ener. Mater. 2024, 2403439.
  9. Y. Yu, J. Xu, K. Duanmu, V. Shutthanandan, S. Wi, Z. Yang, Y. Liu, X. Lyu, K. Qian, M. Agarwal, Z. Zhang, Y. Zhang, T. Li, C. Liu, V. Murugesan, and J. Xie. ACS Ener. Lett. 2024 9 (10), 5002-5011.
  10. Q. Liu, J. Xu, W. Jiang, J. Gim, A. Tornheim, R. Pathak, Q. Zhu, P. Zhu, Z. Yang, K. Pupek, E. Lee, C. Wang, C. Liu, J. Croy, K. Xu, Z. Zhang. High-Energy LiNiO2/Li Metal Batteries Enabled by Hybrid Electrolyte Consisting of Ionic Liquid and Weakly Solvating Fluorinated Ether. Adv. Sci., 2024, 2409662.
  11. E. Kamphaus, J. Jones, J. Xu, J. Guest, C. Liu, A. Martinson and L. Cheng. Surface Dynamics of Selective Hydration of Rutile TiO2: A Kinetic Monte Carlo Approach. J. Phys. Chem. C.2024, 128, 38, 15843–15851.
  12. J. Jones, E. Kamphaus, L. Cheng, C. Liu, A. Martinson and A. Hock. Mechanistically Informed Strategies for Site-Selective Atomic Layer Deposition. Chem. Mater. 2024, 36, 19, 9065–9074.
  13. J. Hall, A. Chapovetsky, M. Ferrandon, Y. L. Kim, U. Kanbur, K. McCullough, C. Liu, A. Kropf, M. Delferro, D. Kaphan. Intercalative Redox Tuning for Cu/LixMn2O4-Catalyzed Oxidative Alkyne Coupling. ACS Catal. 2024, 14, 14, 11051–11064.
  14. J. C. DeMuth, Y. L. Kim, J. N. Hall, Z. H. Syed, K. Deng, F. A. Perras, M. S. Ferrandon, A. J. Kropf, C. Liu, D. M. Kaphan, M. Delferro. Silicon Nitride Surface Enabled Propane Dehydrogenation Catalyzed by Supported Organozirconium. J. Am. Chem. Soc. 2024, 146, 21, 14404–14409. 
  15. U. Kanbur, J. N. Hall, Y. L. Kim, J. Niklas, O. G. Poluektov, C. Liu, A. J. Kropf, M. Delferro, and D. M. Kaphan. Supported Organochromium Ethylene Oligomerization Enabled by Surface Lithiation. ACS Catal. 2024, 14, 11, 8640–8651. 
  16. S. Havenridge, C. Liu. A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory. J. Phys. Chem. A 2024, 128, 3947–3956. DOI: 10.1021/acs.jpca.4c00408
  17. J. Xu, P. Patel, A.J. Kropf, D. Kaphan, M. Delferro, C. Liu. Theoretical Investigation of the Hydrogenation of Cyclohexene Catalyzed by Supported Single-Atom Sites on Redox Noninnocent LiMn2O4 and Li2Mn2O4 Surfaces. J. Phys. Chem. C 2024, 128, 12, 4946–4957.
  18. J. Xu, C. Lund, P. Patel, Y.L. Kim, C. Liu. Recent Advances on Computational Modeling of Supported Single-atom and Cluster Catalysts: Characterization, Catalyst-support Interaction, and Active Site Heterogeneity. Catalysts 2024, 14(4), 224.(Invited)
  19. J. N. Hall, A. Chapovetsky, U. Kanbur, Y. L. Kim, K. E. McCullough, Z. H. Syed, C. S. Johnson. M. S. Ferrandon, C. Liu, A. J. Kropf, M. Delferro, D. M. Kaphan. Oxidative Grafting for Catalyst Synthesis in Surface Organometallic Chemistry. ACS Appl. Mater. Interfaces 2023, 15, 46, 53498–53514.
  20. Y. Liu, Y. Yu, F. Yang, G. Zhu, K. Yu, R. Kou, C. Sun, Y. Liu, J. Xu, C. Liu, C. Li, T. Liu, Y. Ren, W. Lu, R. Ferreira, P. Ferreira, Z. Zhang, J. Xie. ​“Reversible Iron Oxyfluoride (FeOF)-Graphene Composites as Sustainable Cathodes for High Energy Density Lithium Batteries.” Small 2023, 19, 2206947.  DOI: 10.1002/smll.202206947.
  21. S. An, P. Patel, C. Liu, and R. T. Skodje. Active Site Engineering via Optimizing the Heterogeneous Support Structure for Single-Atom Catalysis. J. Phys. Chem. C 2023, 127, 34, 16901–16913.
  22. J. Xu, P. Patel, D.-J. Liu, T. Xu, C. Liu. Understanding the dynamic evolution of atomically dispersed Cu catalyst for CO2 electrochemical conversion using integrated XANES analysis and mechanistic studies. J. Catal. 2023, 425, 296-305.
  23. U. Kanbur, R. J. Witzke, J. Xu, M. S. Ferrandon, T. A. Goetjen, A. J. Kropf, F. A. Perras, C. Liu, T. Tilley, D. M. Kaphan, and M. Delferro. Supported Electrophilic Organoruthenium Catalyst for the Hydrosilylation of Olefins. ACS Catal. 2023, 13, 20, 13383–13394.
  24. Q. Liu, W. Jiang, J. Xu, Y. Xu, Z. Yang, D.-J. Yoo, K. Z. Pupek, C. Wang, C. Liu, K. Xu, Z. Zhang. A fluorinated cation introduces new interphasial chemistries to enable high-voltage lithium metal batteries Nature Commun. 2023, 14 (1), 3678.
  25. J. Xu, A. Elangovan, C. Liu, J. Li, B. Liu. Theoretical Investigation of the Oxygen Reduction Reaction over Platinum Catalysts Supported by Multi-Edged Vertically Aligned Carbon Nanofiber for Electrocatalyst Preparation. ChemElectroChem 2022, 9, e202200811.
  26. P. Patel, Z. Lu, M. G. Jafari, C. Hernndez-Prieto, P. Zatsepin, D. J. Mindiola, D. M. Kaphan, M. Delferro, A. J. Kropf, C. Liu. Integrated Experimental and Computational K-edge XANES Analysis of Vanadium Catalysts. J. Phys. Chem. C 2022, 126, 29, 11949–11962. 
  27. A. Chapovetsky, R. M. Kennedy, R. Witzke, E. C. Wegener, F. Dogan, P. Patel, M. Ferrandon, J. Niklas, O. G. Poluektov, N. Rui, S. D. Senanayake, J. A. Rodriguez, N. J. Zaluzec, L. Yu, J. Wen, C. Johnson, C. J Jenks, A. J. Kropf, C. Liu, M. Delferro, D. M Kaphan. Lithium-Ion Battery Materials as Tunable, ​“Redox Non-Innocent” Catalyst Supports. ACS Catal. 2022, 12, 12, 7233–7242.
  28. M. G. Jafari, D. Fehn, A. Reinholdt, C. Hernández-Prieto, P. Patel, M. R. Gau, P. J. Carroll, J. Krzystek, C. Liu, A. Ozarowski, J. Telser, M. Delferro, K. Meyer, and D. J. Mindiola. Tale of Three Molecular Nitrides: Mononuclear Vanadium (V) and (IV) Nitrides as Well as a Mixed-Valence Trivanadium Nitride Having a V3N4 Double-Diamond Core. J. Am. Chem. Soc. 2022, 144, 23, 10201–10219. DOI: 10.1021/jacs.2c00276
  29. S. An, P. Patel, C. LiuandR. T. Skodje. Computational Aspects of Single-Molecule Kinetics for Coupled Catalytic Cycles: A Spectral Analysis. J. Phys. Chem. A 2022, 126, 23, 3783–3796.
  30. T. Liu, Y. Liu, Y. Yu, Y. Ren, C. Sun, Y. Liu, J. Xu, C. Liu, Z. Yang, W. Lu, P. Ferreira, Z. Chao, J. Xie. Approaching Theoretical Specific Capacity of Iron-rich Lithium Iron Silicate using Graphene-Incorporation and Fluorine-doping. J. Mater. Chem. A 2022, 10, 4006-4014.
  31. R. Wells, S. An, P. Patel, C. Liu and R. Skodje. Single Molecule Kinetics of Styrene Hydrogenation on Silica Supported Vanadium: The Role of Disorder for One-Atom Catalysts. J. Phys. Chem. C 2021, 125, 37, 20286–20300.
  32. P. Patel, R. Wells, D. Kaphan, M. Delferro, R. T. Skodje, C. Liu. Computational Investigation of the Role of Active Site Heterogeneity for a Supported Organovanadium (III) Hydrogenation Catalyst. ACS Catal. 2021, 11, 12, 7257–7269.
  33. P. Liu, Y. Zhang, C. Liu, J. D. Emery, A. Das, M. J. Bedzyk, A. S. Hock, A. B. F. Martinson. Thermal Atomic Layer Deposition of Gold: Mechanistic Insights, Nucleation, and Epitaxy. ACS Appl. Mater. Interfaces 2021, 13(7), 9091–9100.
  34. A. Chapovetsky, P. Patel, C. Liu, A. Sattelberger, D. Kaphan, M. Delferro. Electrochemical Investigation of Low Valent Multiply M≡M bonded Group VI Dimers. A Standard Chemical Reduction Leads to an Unexpected Product. Organometallics 2020, 39(24), 4430-4436.
  35. H. Xu, D. Rebollar, H. He, L. Chong, Y. Liu, C. Liu, C.-J. Sun, T. Li, J. V. Muntean, R. E. Winans, D.-J. Liu, T. Xu. Highly Selective Electrocatalytic CO2 Reduction to Ethanol by Metallic Clusters Dynamically Formed from Atomically Dispersed Copper. Nat. Energy 2020,5, 623–632. 
  36. W. Shin, L, Zhu, H. Jiang, W. F. Stickle, C. Fang, C. Liu, J. Lu, X. Ji. Fluorinated Co-solvent Promises Li-S Batteries under Lean-electrolyte Conditions. Mater. Today 2020, 40, 63-71. 
  37. Y. Pei, M. Chen, X. Zhong, T. Y. Zhao, M.-J. Ferrer, R.V. Maligal-Ganesh, T. Ma, B. Zhang, Z. Qi, L. Zhou, C. R. Bowers, C. Liu, W. Huang. Pairwise Semi-Hydrogenation of Alkyne to Cis-Alkene on Platinum-Tin Intermetallic Compounds. Nanoscale 2020, 12(15), 8519-8524. 
  38. C. Byron, S. Bai, G. Celik, M. S. Ferrandon, C. Liu, C. Ni, A. Mehdad, M. Delferro, R. F. Lobo, A. V. Teplyakov. On the Role of Boron in Enhancing the Catalytic Performance of Supported Platinum Catalysts for Non-Oxidative Dehydrogenation of n-Butane. ACS Catal.2020, 10(2), 1500.
  39. W. Yao, Y. Yuan, G. Tan, C. Liu, M. Cheng, V. Yurkiv, X. Bi, F. Long, C. R. Friedrich, F. Mashayek, K. Amine, J. Lu, R. Tuning Li2O2 Formation Routes by Facet Engineering of MnO2 Cathode Catalysts. J. Am. Chem. Soc. 2019, 141(32), 12832.
  40. D. M. Kaphan, M. S. Ferrandon, R. R. Langeslay, G. Celik, E. C. Wegener, C. Liu, J. Niklas, O. G. Poluektov, M. Delferro. Mechanistic Aspects of a Surface Organovanadium (III) Catalyst for Hydrocarbon Hydrogenation and Dehydrogenation. ACS Catal. 2019, 9(12), 11055. 
  41. Y. A. Wu, I. McNulty, C. Liu, K. C. Lau, Q. Liu, A. P. Paulikas, C.-J. Sun, Z. Cai, J. R. Guest, Y. Ren, V. Stamenkovic, L. A. Curtiss, Y.  Liu, T. Rajh. Facet-Dependent Active Sites of a Single Cu2O Particle Photocatalyst for CO2 Reduction to Methanol. Nat. Energy 2019, 4, 957.
  42. Y. Yuan, K. He, B. W. Byles, C. Liu, K. Amine, J. Lu, E. Pomerantseva, R. Shahbazian-Yassar. Deciphering the Atomic Patterns Leading To MnO2 Polymorphism. Chem 2019, 5(7), 1793.
  43. F. Liu, C. Liu, X. Zhong. Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study. Phys. Chem. Chem. Phys., 2019, 21, 9137.
  44. G. Tan, L. Chong, C. Zhan, J. Wen, L. Ma, Y. Yuan, X. Zeng, F. Guo, J. E. Pearson, T. Li, T. Wu, D. Liu, R. Shahbazian-Yassar, J. Lu, C. Liu,K. Amine. Insights into Structural Evolution of Lithium Peroxides with Reduced Charge Overpotential in Li−O2 System. Adv. Energy Mater. 2019, 9, 1900662.
  45. Z. H. Syed, D. M. Kaphan, F. A. Perras, M. Pruski, M. S. Ferrandon, E. C. Wegener, G. Celik, J. Wen, C. Liu, F. Dogan, K. I. Goldberg, M. Delferro. Electrophilic Organoiridium(III) Pincer Complexes on Sulfated Zirconia for Hydrocarbon Activation and Functionalization. J. Am. Chem. Soc. 2019, 141(15), 6325-6337.
  46. Y. Yuan, C. Liu, B. W. Byles, W. Yao, B. Song, M. Cheng, Z. Huang, K. Amine, J. Lu, E. Pomerantseva, R. Shahbazian-Yassar. Ordering Heterogeneity of [MnO6] Octahedra in Tunnel-structured MnO2 and Its Influence on Ion Storage. Joule 2019, 3(2),471.
  47. S. Dong, W. Shin, H. Jiang, X. Wu, Z. Li, J. Holoubek, W. F. Stickle, C. Liu, J. Lu, P. A. Greaney, X. Zhang, X. Ji. Ultra-fast NH4+ Storage: Strong H Bonding between NH4+ and Bi-layered V2O5.Chem 2019, 5(6), 1537.
  48. M. Asadi, M. H. Motevaselian, T. V. Sun, C. Liu, P. Abbasi, A. Moradzadeh, P. Zapol, A. Khodadoust, L. A. Curtiss, N. R. Aluru, A. Salehi-Khojin. Highly Efficient Solar-Driven Carbon Dioxide Reduction on Molybdenum Disulfide Catalyst Using Choline Chloride-Based Electrolyte. Adv. Energy Mater. 2019, 9, 1803536.
  49. C. Plascencia, L. A. Curtiss, C. Liu. Computational Studies of Silica Supported Metal Ions for Hydrogen Activation: Catalytic Properties of Metals and Performance of DFT Functionals. J. Phys. Chem. A 2019, 123 (1), 171-186.
  50. J. Camacho-Bunquin, M. Ferrandon, H. Sohn, D. Yang, J. Kropf,C. Yang, J. Wen, C. Liu, P. A. Ignacio-de Leon,H. Kim, F. A. Perras, M. Pruski, C. L. Marshall, P. C. Stair, M. Delferro. Atomically Precise Strategy to Sub-Nanometer PtZn Alloy Catalyst for Deep Dehydrogenation of n-Butane to 1,3-Butadiene. ACS Catal. 2018, 8, 10058-10063.
  51. Y. Yuan, G. Tan, J. Wen, J. Lu, L. Ma, C. Liu, X. Zuo, R. Shahbazian-Yassar, T. Wu, K. Amine. Encapsulating Various Sulfur Allotropes within Graphene Nanocages for Long-Lasting Lithium Storage. Adv. Funct. Mater. 2018, 28,1706443.
  52. C. Liu, J. Camacho-Bunquin, M. Ferrandon, A. Savara, H. Sohn, D. Yang, D. Kaphan, P. Anne Ignacio-de Leon, S. Liu, U. Das, B. Yang, A. S. Hock, P. C. Stair, L. A. Curtiss, and M. Delferro. Development of Activity-Descriptor Relationships for Supported Metal Ion Hydrogenation Catalysts on Silica. Polyhedron, 2018, 152, 73-83. (Invited Paper)
  53. A. Halder, C. Liu, Z. Liu, J. D. Emery, M. J. Pellin, L. Curtiss, P. Zapol, S. Vajda, A.B.F. Martinson. Water Oxidation Catalysis via Size-Selected Iridium Clusters. J. Phys. Chem. C., 2018, 122 (18), 9965.
  54. R. R. Langeslay, H. Sohn, B. Hu, J. S. Mohar, M. Ferrandon, C. Liu, H. Kim, J. Niklas, O. Plouektov, E. E. Alp, A. P. Sattelberger, A. S. Hocka, M. Delferro. Nuclearity Effects in Supported, Single-Site Fe(II) Hydrogenation Catalysts.  Dalton Trans., 2018, 47, 10842.
  55. R. C. Klet, D. M. Kaphan, C. Liu, F. A. Perras, M. Pruski, A. S. Hock, M. Delferro. Evidence for Redox Mechanisms in Organometallic Chemisorption and Reactivity on Sulfated Metal Oxides. J. Am. Chem. Soc., 2018, 140 (20),6308-6316.
  56. M. Asadi, B. Sayahpour, P. Abbasi, A. T. Ngo, K. Karis, J. R. Jokisaari, C. Liu, B. Narayanan, M. Gerard, P. Yasaei, X. Hu, A. Mukherjee, K. Chun Lau, R. S. Assary, F. Khalili-Araghi, R. F. Klie, L. A. Curtiss, A. Salehi-Khojin. A lithium–oxygen battery with a long cycle life in an air-like atmosphere. Nature, 2018, 555, 502.
  57. J. Camacho-Bunquin, M. Ferrandon, H Sohn, D. Yang, C. Liu, P. A. Ignacio-de Leon, F. A. Perras, M. Pruski, P. C. Stair, and M. Delferro. Chemoselective Hydrogenation with Supported Organoplatinum(IV) Catalyst on Zn(II)/SiO2. J. Am. Chem. Soc., 2018, 140 (11), 3940.
  58. H. Sohn, J. Camacho-Bunquin,  R. R. Langeslay,  P. A. A. Ignacio-de Leon,  J. Niklas, O. G. Poluektov,  C. Liu,  J. G. Connell,  D. Yang, A. J. Kropf,  H. Kim,  P. C Stair, M. Ferrandon  and  M. Delferro. Isolated, Well-defined Organovanadium(III) on Silica: Single-site Catalyst for Hydrogenation of Alkenes and Alkynes. Chem. Commun., 2017, 53, 7325.
  59. G. Tan, R. Xu, Z. Xing, Y. Yuan, J. Lu, J. Wen, C. Liu, L. Ma,C. Zhan, Q. Liu, T. Wu, Z. Jian, R. Shahbazian-Yassar, Y. Ren, D. J. Miller, L. A. Curtiss, X. Ji, K. Amine. Burning Lithium in CS2 for High-performing Compact Li2S-graphene Nanocapsules for Li-S Batteries. Nat. Ener. 2017, 2, 17090.
  60. B. Yang, C. Liu, A. Halder, E. Tyo, A.B.F. Martinson, S. Seifert, P. Zapol, L. A. Curtiss,  S. Vajda. Copper Cluster Size Effect in Methanol Synthesis from CO2. J. Phys. Chem. C. 2017, 121 (19), 10406. 
  61. G. Tan, L. Chong, R. Amine, J. Lu, C. Liu, Y. Yuan, J. Wen, K. He, X. Bi, Y. Guo, H.-H. Wang, R. Shahbazian-Yassar, S. A. Hallaj, D. J. Miller, D. Liu, K. Amine. Toward Highly Efficient Electrocatalyst for Li–O2 Batteries Using Biphasic N-Doping Cobalt@Graphene Multiple-Capsule Heterostructures. Nano Lett. 2017, 17 (5), 2959.
  62. Z.Qi, C. Xiao, C. Liu, T. W. Goh, L. Zhou, R. Maligal-Ganesh, Y. Pei, X. Li, L. A. Curtiss, and W. Huang. Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electro-Oxidation Reaction. J. Am. Chem. Soc. 2017, 139 (13), 4762.
  63. J. Camacho-Bunquin, M. Ferrandon, U. Das, F. Dogan, C. Liu, C. Larsen, A. E. Platero-Prats, L. A. Curtiss, A.  Hock, J. Miller, S. Nguyen, C. Marshall, M. Delferro, P. Stair. Supported Aluminum Catalysts for Olefin Hydrogenation. ACS Catal., 2017, 7 (1), 689.
  64. P. Abbasi, M. Asadi, C. Liu, S. S. Sharifi-Asl, A. Behranginia, B. Sayahpour, P. Zapol, R. S. Yassar, L. A. Curtiss, A. Salehi-Khojin. Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide. ACS Nano, 2017, 11 (1), 453.
  65. M. Asadi, K. Kim, C. Liu, V. A. Addepalli, P. Phillips, P. Abbasi, A. Behranginia, P. Yasaei, R. Haasch, P. Zapol, B. Kumar,  R. F. Klie, J. Abiade, L. A. Curtiss, A. Salehi-Khojin. Nanostructured Transition Metal Dichalcogenide Electrocatalysts for CO2 Reduction in Ionic Liquid. Science, 2016, 353 (6298), 467-470. 
  66. M. Asadi, B. Kumar, C. Liu, P. Phillips, P. Yasaei, A. Behranginia, P. Zapol, R. F. Klie, L. A. Curtiss, A. Salehi-Khojin.Cathode Based on Molybdenum Disulfide Nanoflakes for Lithium–Oxygen Batteries. ACS Nano, 2016, 10 (2), 2167.
  67. A. Behranginia, M. Asadi, C. Liu, P. Yasaei, B. Kumar, P. Phillips, T. Foroozan, J. C. Waranius, J. Abiade,R. F. Klie, L. A. Curtiss, A. Salehi-Khojin. Highly Efficient Hydrogen Evolution Reaction Using Crystalline Layered Three Dimensional Molybdenum Disulfides Grown on Graphene Film. Chem. Mater., 2016, 28 (2), 549.
  68. C. Liu,T. J. Evans, L. Cheng, M. R. Nimlos, C. Mukarakate, D. J. Robichaud, R. S. Assary, L. A. Curtiss.Catalytic Upgrading of Biomass-Derived Compounds via C-C Coupling Reactions: Furan and Acetaldehyde Reactions in HZSM-5. J. Phys. Chem. C. 2015, 119 (42),24025.
  69. C. Liu, B. Yang, E. Tyo, S. Seifert, J. E. Ernst, B. von Issendorff, P. Zapol, S. Vajda, L. A. Curtiss.Carbon Dioxide Conversion to Methanol over Size-selected Cu4 Clusters at Low Pressures. J. Am. Chem. Soc., 2015, 137 (27), 8676. 
  70. C. Liu, A. K. Wilson.Cleavage of the β-O-4 Linkage of Lignin using Group 8 Pincer Complexes: A DFT Study. J. Mol. Catal. A: Chem., 2015, 399, 33.
  71. C. Liu, R. S. Assary, L. A. Curtiss. Investigation of Thermochemistry Associated with the Carbon–Carbon Coupling Reactions of Furan and Furfural Using ab Initio Methods. J. Phys. Chem. A, 2014, 118 (25), 4392.
  72. C. Liu, H. He, P. Zapol, L. A Curtiss.Computational Studies of Electrochemical CO2 Reduction on Subnanometer Transition Metal Clusters. Phys. Chem. Chem. Phys.,2014, 16, 26584. (Invited Paper)
  73. M. R. Jones, C. Liu, A. K. Wilson. ​“Molecular Dynamics Studies of the Protein–Protein Interactions in Inhibitor of κB Kinase-β” J. Chem. Inf. Model., 2014, 54 (2), 562. 
  74. C. Liu, T. R. Cundari, A. K. Wilson.Periodic Trends in 3d Metal Mediated CO2 Activation. Applications of Molecular Modeling to Challenges in Clean Energy. January 1, 2013, 67. (Invited Book Chapter)
  75. C. Liu, C. Peterson, A. K. Wilson. C-O Bond Cleavage of Dimethyl Ether by Transition Metal Ions: A Systematic Study on Catalytic Properties of Metals and Performance of DFT Functionals. J. Phys. Chem. A, 2013, 117 (24), 5140. 
  76. C. Liu, T. R. Cundari, A. K. Wilson.Reduction of CO2 to CO on Transition Metal Surfaces: In Comparison with Homogeneous Catalysis. J. Phys. Chem. C, 2012, 116 (9), 5681.
  77. C. Liu, T. R. Cundari, A. K. Wilson.Reaction Mechanism of the Reverse Water-gas Shift Reaction Using First-row Middle Transition Metal Catalysts L’M(M: Fe, Mn, Co): A Computational Study. Inorg. Chem., 2011, 50 (18), 8782.
  78. C. Liu, L. Munjanja, T. R. Cundari, A. K. Wilson.Theoretical Studies on the Catalysis of the Reverse Water Gas Shift Reaction Using First-row Transition Metal β-diketiminato Complexes. J. Phys. Chem. A. 2010, 114, 6207. 
  79. E. Gao, C. Liu, M. Zhu, H. Lin, Q. Wu, L. Liu. Current Development of Pd(II) Complexes as Potential Antitumor Agents. Anticancer Agents Med. Chem. 2009, 9 (3), 356.
  80. E. Gao, Q. Wu, C. Liu, F. Liu, H. Liu. Syntheses and DNA-Binding Study of the Zinc (II) Complex with 2,5-Thiophenedicarboxylic Acid. J. Chin. Clin. Med. 2008, 3 (8), 442.