• Developing technologies for CO2 capture and other environmental issues
• Exploring energetic materials applied to batteries and solar &fuel cells
• Investigating the mechanisms of high-temperature gas sensors
• Multi-scale modeling of materials and energy systems

1. B. Alcántar-Vázquez,Y. Duan and H. Pfeiffer, “CO Oxidation and Subsequent CO2 Chemisorption on Alkaline Zirconates: Li2ZrO3 and Na2ZrO3”, Industrial Engineering Sand Chemistry Research, (2016) doi: 10.1021/acs.iecr.6b02257.
2. H. Lara-Garcia,B. Alcántar-Vázquez,Y. Duan and H. Pfeiffer, “CO Chemical Capture on Lithium Cuprate, through a Consecutive CO Oxidation and Chemisorption Bifunctional Process”,Journal of Physical Chemistry C, 120(2016)3798-3806,
3. R. N. Zhao, Y. H. Yuan, J. G. Han, Y. Duan, “Geometries, Stabilities, and Electronic Properties of W encapsulated nanosize irregular Bn(n=20,24,28, and 32) fullerenes: A Density Functional Investigation”, Chemical Physics Letters648(2016)41-46
4. E. Vera, B. Alcántar-Vázquez,Y. Duan, H. Pfeiffer, “Bifunctional application of sodium cobaltate as catalyst and captor through the CO oxidation and subsequent CO2 chemisorption processes”, RSC Advances,6(2016) 2162-2170
5. X. F. Wang, N. G. Akhmedov, D. Hopkinson, J. S. Hoffman, Y. Duan, A. Egbebi, K. Resnik, B. Y. Li, “Phase change amino acid: Amino acid solution turns into CO2-rich and CO2-lean phases upon interacting with CO2”,Applied Energy,161(2016) 41-47
6. Y. Duan,“ab initio thermodynamic approach to identify mixed solid sorbents for CO2 capture technology”,Frontiers in Environmental Science,3(2015)69.doi: 10.3389/fenvs.2015.00069
7. Y. Duan, J. Lekse, "The regenerating mechanisms of high-lithium content zirconates as CO2 capture sorbents: experimental measurements and first-principles density functional theory investigations”, Physical Chemistry Chemical Physics, 17(2015)22543-22547
8. B. Alcántar-Vázquez, P. Díaz-Herrera, A. Barrera-Gonzalez, Y. Duan and H. Pfeiffer, “Analysis of the CO2-H2O Chemisorption in Lithium Silicates at Low Temperatures (30-80 ºC)”, Industrial Engineering and Chemistry Research, 54(2015)6884-6892;
9. Y. Duan, C. D. Stinespring, B. Chorpening, “Electronic structures, bonding configurations, and band-gap opening properties of graphene binding with low-concentration fluorine”, ChemistryOPEN,4(2015)642-650;
10. X. F. Wang, N. G. Akhmedov, Y. Duan, B. Y. Li, “NMR Studies of CO2 Absorption and Desorption in Aqueous Sodium Salt of Alanine”, Energy & Fuels, 29(2015)3780-3784;
11. Y. Duan, J. Lekse, X. F. Wang, B. Y. Li, B. Alcantar-Vazquez, H. Pfeiffer, J. W. Halley, “Electronic structural, phonon dynamic properties and CO2 capture capabilities of Na2-αMαZrO3 (M=Li, K): density functional calculations and experimental validations”,Physical Review Applied,3(2015)044013;
12. H. A. Lara-García, B. Alcántar-Vázquez, Y. Duan and H. Pfeiffer, “Water Steam Effect during the High CO2 Chemisorption in Lithium Cuprate (Li2CuO2) at Moderate Temperatures: Experimental and Theoretical Evidences”, RSC Advances,5(2015)34157-34165
13. J. Song, M. L. Gordin, T. Xu, S. Chen, Z. Yu, H. Sohn, J. Lu, Y. Ren, Y. Duan, D. Wang, “Strong sulphide chemisorption on electroactive sites of nitrogen-doped carbon enables high-performance lithium-Sulphur cathodes”, Angewandte Chemie Int. Ed.54(2015)4325-4329; Angewandte Chemie,127(2015)4399-4403;
14. Y. Duan, “Theoretical Synthesis of Mixed Materials for CO2 Capture Applications”,TechConnect Briefs 2015, Vol 2: materials for Energy, Efficiency and Sustainability, (ISBN: 978-1-4987-4728-8), page 176-179, Edited by Mathew Laudon and Bart Romanowicz, CRC Press Taylor & Francis group, 2015
15. R. N. Zhao, Y. H. Yuan, J. G. Han, Y. Duan, “Actinide Element and Germanium: A First-principles Density Functional Theory Investigation on the electronic and magnetic properties of ApGe (Ap=Ac-Lr) diatoms”, RSC Advances, 4(2014) 59331-59337;
16. P. Sánchez-Camacho, I. C. Romero-Ibarra, Y. Duan and H. Pfeiffer, “Thermodynamic and kinetic analyses of the CO2 chemisorption mechanism on Na2TiO3: experimental and theoretical evidences”, Journal of Physical Chemistry C, 118(2014)19822-19832;
17. D. P. Lv, Y. Duan, M. L. Gordin, F. Dai, P. Zhu, J. Song, A. Manivannan, D. Wang, “Study of Fluorine Substituted Phenyl Based Complex as 3V-electrolyte for Mg batteries”, Journal of Materials Chemistry A,2(2014)15488-15494;
18. J. Chi, L. Zhao, B. Wang, Z. Li, Y. Xiao, Y. Duan, “Thermodynamic performance assessment and comparison of IGCC with solid cycling process for CO2 capture at high and medium temperatures”, International Journal of Hydrogen Energy, 39(2014)6479-6491;
19. Y. Duan, “Electronic, structural, phonon dynamical, and CO2 capture properties of LiMZrO3 (M=Na, K) by ab initio thermodynamic investigation”, Science Letters Journal,3(2014) 56;
20. R. N. Zhao, J. G. Han, Y. Duan, “Density Functional Theory Investigations on the Geometrical and Electronic Properties and Growth Patterns of Sin (n=10-20) Clusters with Bimetal Pd2 Impurities”, Thin Solid Films, 556(2014)571-579;
21. K. Zhang, X. S. Li, W. Li, A. Rohatgi Y. Duan, P. Singh, D. L. King, “Phase Transfer-Catalyzed Fast CO2 Absorption by MgO-Based Absorbents with High Cycling Capacity”, Advanced Materials Interfaces1(2014)1400030;
22. Y. Duan, K. Zhang, X. S. Li, D. King, B. Y. Li, L. F. Zhao, Y. H. Xiao, “ab initio thermodynamic study of the CO2 capture properties of N2CO3 (N=Na, K)-promoted and CaCO3-promoted MgO sorbents forming double salts”, Aerosol and Air Quality Research, 14(2014) 470-479;
23. J. Song, T. Xu, M. L. Gordin, D. P. Lv, P. Zhu, Y. B. Jiang, Y. Chen, Y. Duan, D. H. Wang, “Nitrogen-doped mesoporous carbon-sulfur nanocomposite cathodes for lithium-sulfur batteries: enhanced performance by exploiting chemical adsorption”, Advanced Functional Materials, 24(2014)1243-1250;
24. X. F. Wang, Y. Duan, B. Li, “Development and evaluation of fibrous adsorbents for carbon dioxide removal”, in “Atmosphere and Climate: Physics, Composition/Dynamics and Health Impacts”, ISBN: 978-1-62417-433-9). Pages 83-98, Andrew Wright and Shawn Johnson ed., Nova Science Pub Inc., New York, 2013
25. Y. Duan, H. Pfeiffer, B. Li, I. C. Romero-Iarra, D. C. Sorescu, D. Luebke, J. W. Halley, “CO2 capture properties of lithium silicates with different ratio of Li2O/SiO2: an ab initio thermodynamic and experimental approach”, Physical Chemistry Chemical Physics, 15(2013)13538-13558;
26. X. Wang, N. G. Akhmedov, Y. Duan, D. Luebke, D. Hopkinson, B. Li, “Amino Acids-Functionalized Ionic Liquids Supported by Porous Microspheres for CO2 Capture”, ACS Applied Materials & Interfaces, 5(2013)8670-8677;
27. Y. Duan, “Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: an ab initio thermodynamic approach”, Physical Chemistry Chemical Physics, 15(2013)9752-9760;
28. B. Jiang, X. Wang, M. L. Gray, Y. Duan, D. Luebke, B. Li, “Development of Amino Acid and Amino Acid-complex Based Solid Sorbents for CO2 Capture”,Applied Energy109(2013)112-118
29. X. Wang, N. G. Akhmedov, Y. Duan, D. Luebke, B. Li, "Immobilize amino acid ionic liquid into nanoporous microspheres as robust sorbents for CO2 capture", Journal of Materials Chemistry A, 1(2013) 2978-2982;
30. K. Zhang, X. S. Li, Y. Duan, D. L. King, P. Singh, L. Li, “Roles of Double Salt Formation and NaNO3 in Na2CO3-promoted MgO Sorbent for Intermediate Temperature CO2 Removal”,International Journal of Greenhouse Gas Control,12(2013) 351-358;
31. B. Li, Y. Duan, D. Luebke, B. Morreale, “Advances in CO2 capture technology: A critical patent review”, Applied Energy 102(2013) 1439-1447;
32. X. F. Wang, Y. Duan, B. Li, “Development and evaluation of fibrous adsorbents for carbon dioxide removal”, in “Atmosphere and Climate: Physics, Composition/Dynamics and Health Impacts”, ISBN: 978-1-62417-433-9). Pages 83-98, Andrew Wright and Shawn Johnson ed., Nova Science Pub Inc., New York, 2013
33. F. Shi, P. Wang, Y. Duan, D. Link, B. Morreale, “Recent Development on the Production of Liquid Fuels via Catalytic Conversion of Microalgae: Experiments and Simulations”, RSC Advances, 2(2012) 9727-9747;
34. Y. Duan, B. Zhang, D. C. Sorescu, J. K. Johnson, E. H. Majzoub, D. Luebke, “Density functional theory studies on the electronic structural, phonon dynamical and thermo-stability properties of MHCO3, M=Li, Na, K”, J. Phys: Condensed Matter, 24(2012)325501(16 pages);
35. Y. Duan, D. Luebke, H. Pennline, B. Li, M. J. Janik, J. W. Halley, “ab initio thermodynamic study of the CO2 capture properties of hydrated potassium carbonate K2CO3·1.5H2O”, J. Phys. Chem. C116(2012)14461-14470;
36. Y. Duan, D. C. Sorescu, D. Luebke, H. W. Pennline, “Efficient theoretical screening of solid sorbents for CO2 capture applications”, Int. J. Clean Coal and Energy1(2012)1-11;
37. B. Zhang, Y. Duan, J. K. Johnson, “First-principles Density Functional Theory Study of CO2 Capture with Transition Metal Oxides and Hydroxides”, J. Chem. Phys., 136(2012)064516;
38. (39) Y. Duan, “A fist-principles density functional theory study of the electronic structural and thermodynamic properties of M2ZrO3 and M2CO3 (M=Na, K) and their capabilities for CO2 capture”, J. Renewable and Sustainable Energy,4(2012)013109 (17 pages);
39. D. Li. J. G. Han, R. N. Zhao, H. Chen, L. Li, G. Liu, Y. Duan, “Insights into the structural function of the HIV-1 protease with TMC-126 complex: molecular dynamics simulations and free energy calculations”, Journal of Molecular Modeling,18(2012)1841-1854;
40. Y. Duan, K. Parlinski, “Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture”, Phys. Rev. B,84(2011)104113;
41. Y. Duan, “Electronic structural and phonon properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density functional theory approach”, J. Renewable & Sustainable Energy, 3(2011)013102;
42. Y. Duan, B. Zhang, D. C. Sorescu, J. K. Johnson, “CO2 capture properties of M-C-O-H (M=Li, Na, K) systems: a combined density functional theory and lattice phonon dynamics study”, J. Solid State Chem. 184(2011)304-311;
43. Y. Duan, D. C. Sorescu, “CO2 capture properties of alkaline-earth metal oxides and hydroxides: a combined density functional theory and lattice phonon dynamics study”, J. Chem. Phys. 133(2010) 074508;
44. Y. Duan and D. C. Sorescu, “Density Functional Studies of the Structural, electronic and phonon Properties of Li2O and Li2CO3: application to CO2 capture reaction”,Phys. Rev. B,79(2009)014301;
45. Y. Duan, “Electronic properties and stabilities of bulk and low-index surfaces of SnO comparing with SnO2: A first-principle density functional approach with an empirical correction of van der Waals interactions”, Physical Review B, 77(2008)045332;
46. J. G. Han, R. N. Zhao, and Y. Duan,“Geometries, Stabilities, and Growth Patterns of the Bimetal Mo2-doped Sin(n=9~16) Clusters: A Density Functional Investigation”, J. Phys. Chem. A, 111(2007)2148-2155;
47. Y. Duan, B.V.B. Reddy and Y.N. Kaznessis, “Residue Conservation Calculations to Enrich Near native Structure in Ranking of Protein-protein Docking”, Journal of Bioinformaticsand Computational Biology, 4(2006)793-806;
48. Y. Duan, B.V.B. Reddy and Y.N. Kaznessis, “Physicochemical and Residue Conservation Calculations to improve the Ranking of Protein-protein Docking Solutions”, Protein Science, 14(2005)316-328
49. Y. Duan, J. W. Halley, L. Curtiss and P. Redfern, “Mechanisms of Lithium Transport in Amorphous Polyethylene Oxide”, J. Chem. Phys.,122(2005)054702;
50. Y. Duan, B.V.B. Reddy and Y.N. Kaznessis, “An Efficient Docking Method to Study Protein Interactions”, AHPCRC Bulletin, 14(3)(2004)29-33;
51. J. W. Halley, Y. Duan, K. Lidke, A. Wynveen and M. Zhuang, “Multiscale Modeling of Many Body Systems”, in “Condensed Matter Theories Vol. 17: Superconductivity, Superfluidity and Quantum Hall systems(ISBN:1590336321)”, M. P. Das and F. Green ed., Page 257-278, Nova Science Pub. Inc, New York, 2003
52. J. W. Halley, Y. Duan, “Role of Atomic Level Simulation in Development of Batteries”, J. Power Sources, 110(2002)383-388;
53. J. W. Halley,Y. Duan, B. Nielsen, L. Curtiss and P. Redfern, “Simulation of Polyethylene Oxide: Improved Structure Using Better Models for Hydrogen and Flexible Walls”, J. Chem. Phys., 115(2001)3957-3966;
54. J. W. Halley, P. Schelling andY. Duan, “Simulation Methods for Chemically Specific Modeling of Electrochemical Interfaces”, Electrochimica Acta,46(2000)239-245;
55. J. W. Halley,Y. Duan, “Simulation of Battery Components and Interfaces on the Atomic Scale: Ion Pairing as an Example of What We Can Learn”, J. Power Sources, 89(2000)139-142;
56. J. W. Halley, Y. Duan, “Mechanisms of Lithium Conductance in PEO from Molecular Simulation”, in “PV2000-36: Interfaces, Phenomena, and Nanostructures in Lithium Batteries Workshop”, A. Landgrebe and R. J. Klingler ed., page 317-325, The Electrochemical Society, 2000.
57. J. W. Halley,Y. Duan, B. Nielsen, L. Curtiss and A. G. Baboul, “Lithium perchlorate ion pairing transport in a model of amorphous polyethylene oxide”,J. Chem. Phys.,11(1999)3302-3308;
58. Y. Duan, “Chemical Bonding and Magnetic Properties of the High-spin Molecule Mn12O12(HCOO)16(H2O)4”, Chem. Phys., 281(1998)407-419;
59. Y. Duan, M. Jungen, “Electronic Structural Properties of Cadmium Chalcogenide Beryllosilicate”, Eur. Phys. J., B 2(1998)183-190;
60. Y. Duan, M. Jungen, “Theoretical Studies of the Chemisorbed Selectivity of the CO and NO on Cu(110) Surface and Its Alloy with Ni”, Phys. Low-Dim. Struct.,10(1997)103-116;
61. Z. Zeng, Y. Duan and D. Guenzburger “Magnetism, Chemical Bonding and Hyperfine Properties in the Nanoscale Antiferromagnet [Fe(OMe)2(O2CCH2Cl)]10”, Physical Review B, 55(1997)12522-12528;
62. Y. Duan, K. Zhang and X. Xie, “Electronic structural properties of b-C3N4, b-Si3N4 and b-Ge3N4”, phys. stat. sol.(b), 200(1997)499-508;
63. Y. Duan, K. Zhang and X. Xie, “Band structures of beta-phase Silicon and Germanium Nitride Compounds”, Acta Physica Sinica, 45(1996)512-517;
64. Y. Duan, K. Zhang and Y. Fu, “Quantum Chemical Studies of the Chemisorbed Selectivity of the CO and NO on CuO(110) and Cu2O Surfaces”, Acta Phys-Chim. Sinica, 11(1995)407-413;
65. Z. Chen,Y. Duanand T. S. KÄ›,“Molecular dynamic simulation studies at [110] symmetrical tilt boundary with mis-orientation angles(∑11(50.5º,129.5º) and ∑3(70.5º,109.5º)) aluminum bicrystals”, Acta Mechanica Sinica(English edition), 11(1995)259-266;
66. Y. Duan, K. Zhang and X. Xie, “Theoretical studies of the chemisorbed selectivity of the CO and NO on CuO and Cu2O(110) surfaces”, Surf. Sci., 321(1994)L249-254;
67. Y. Tian,Y. Duan, J. Li and Y. Fu, “ps-HONDO calculation of CO and NO adsorption on surface of copper oxides”, Chin. J. Chem. Phys., 7(1994)248-253;
68. Y. Duan, “Anelastic micro-creep studies of temperature dependence of the grain- boundary relaxation in aluminum bicrystals”, Chin. J. Appl. Mechanica, 11(1994)124-127;
69. T. S. KÄ›,Y. Duan, “Variation of the Grain Boundary Relaxation Strength with Temperature for Aluminum Bicrystals”, phys. stat. sol. (a), 140(1993)411-419;
70. T. S. KÄ›,Y. Duan, “Stress relaxation across the boundary in 99.999% aluminum bicrystals and variation of relaxation strength with temperature of measurements”, Acta Metall. Meter.,41(1993)1003-1008;
71. X. Chen, Y. Duan, H. Fu and J. Xu “Chemical bonds and electronic configurations of Cu-O clusters in Y-Ba-Cu-O system”, J. Mol. Struct.(Theochem.), 281(1993)221-227;
72. Y. Duan, T. S. KÄ› and T. Zhang, “Transformation temperature of grain-boundary relaxation in aluminum bicrystals”, Acta Physica Sinia, 42(1993)297-303;
73. Y. Duan, T. S. KÄ› and T. Zhang, “Temperature dependence of the gain-boundary relaxation in aluminum bicrystals”, Acta Mechanica Sinica, 25(1993)22-28;
74. Y. Duan, J. Li and F. Liu, “An EHMO studies of dissociative chemisorption of H2 on (111) surfaces of Ni and its alloys”, Chin. J. Chem. Phys., 4(1991)430-436;
75. H. Zhao,Y. Duan, J. Li and Y. Fu “A quantum chemistry study of dispersing character of Mo2O3 on SiO2 and γ-Al2O3 surfaces”, Chin. J. Chem. Phys., 4(1991)276-283;
76. Y. Duan, M. Huang and Q. Wang, “Calculation of g-factor in ESR with EHMO method”, Chin. J. Atomic and Mol. Phys., 8(1990)1782-1786;
77. M. Huang, Y. Duan and Q. Wang “The EPR signal of Cr(V) complex formed with hydrogen molecules”, Chin. J. Magnetic Resonance, 7(1990)97-99;
78. Y. Duan, M. Huang, F. Liu and Q. Wang, “A MO studies of dissociative chemisorption of some diatomic molecules on (111) surface of Ni and its alloys”, Chin. J. Chem. Phys., 3(1990)106-112