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Isaac Scientific Publishing
International Journal of Power and Energy Research
Dr. Yuhua Duan,  National Energy Technology Laboratory, United States Department of Energy, USA
Computational Materials Engineering Team
Materials Engineering & Manufacturing Directorate
Research & Innovation Center
National Energy Technology Laboratory
United States Department of Energy
626 Cochrans Mill Road
Pittsburgh, PA 15236-0940, USA
Selected Publication List
• J. Tao, Y. Mo, L.-H. Ye, Y. Duan, “Exchange-correlation energies of atoms or ions from nonempirical semilocal density functionals: Influence of the electron density”, Journal of Physics B (2017) doi: 10.1088/1361-6455/aa95b1
• Y.-L. Lee, Y. Duan, D. Morgan, D. Sorescu, H. Abernathy, G. A. Hackett, “Ab Initio Modeling of Cation Tracer Diffusion in La1-xSrxMnO3±δ (x=0 and 0.25) for Solid Oxide Fuel Cells”, Physical Review Applied, 8(2017)044001.
• Y. Duan, P. Ohodnicki, B. Chorpening, G. Hackett, “Electronic structural, optical and phonon lattice dynamical properties of pure- and La-doped SrTiO3: an ab initio thermodynamics study”, J. Solid State Chem., 256(2017)239-251.
• R.-N. Zhao, R. Chen, Y.-H. Yuan, J.-G. Han, Y. Duan, “Computational investigation on the structures and electronic properties of the nanosized Rhenium clusters”, Solid State Ionics, 310(2017) 24-29.
• T. Jia, Z. Zeng, H. Q. Lin, Y. Duan, P. Ohodnicki, “First-principles study on the electronic, optical and thermodynamic properties of ABO3 (A=La, Sr, B=Fe, Co) perovskites”, RSC Advances, 7(2017) 38798- 38804.
• H. A. Lara-García, E. Vera, J. A. Mendoza-Nieto, J. F. Gomez-García, Y. Duan, H. Pfeiffer, “Bifunctional Application of Lithium Ferrites (Li5FeO4 and LiFeO2) During Carbon Monoxide (CO) Oxidation and Chemisorption Processes. A Catalytic, Thermogravimetric and Theoretic Analysis”, Chemical Engineering Journal 327(2017)783-791.
• L. Chong, Y. Lai, F. M. Gray, Y. Soong, F. Shi, Y. Duan, “Effects of Frothers and Oil at Saltwater-Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental measurements”, J. Phys. Chem. B, 121(2017) 6699-6707
• Y. Duan, P. Ohodnicki, B. Chorpening, H. Abernathy, G. Hackett, “Theoretical Investigation of the Electronic Structural, Optical and Thermodynamic Properties of LaxSr1-xTiO3 (x=0, 0.125, 0.25)”, ECS Transactions, 78(2017) 2865-2876.
• L. Chong, Y. Lai, M. Gray, Y. Soong, F. Shi, Y. Duan, “Molecular Dynamics Study of Frother Interfaces with Oil, Saltwater, and Air”, Journal of Physical Chemistry B, 121(2017)2788-2796.
• X. Zhang, M. Han, Z. Zeng, Y. Duan, “The role of Sb in solar cell material Cu2ZnSnS4”, Journal of Material Chemistry A 5(2017) 6606-6612.
• H. A. Lara-García, P. Sanchez-Camacho, Y. Duan, J. Ortiz-Landeros and H. Pfeiffer, “Analysis of the high CO2 chemisorption in Li5FeO4, a New High temperature CO2 captor material: Effect of the CO2 and O2 partial pressures”, Journal of Physical Chemistry C, 121(2017) 3455-3462.
•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, 55(2016)9880-9886.
• 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.
• 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”, Chem. Phys. Lett. 648(2016)41-46.
• 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.
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