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Found 126 results
Author Title Type [ Year(Asc)]
2019
T. Phongpreecha, Liu, J., Hodge, D. B., and Qi, Y., Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments, ACS Sustainable Chemistry & Engineering, vol. 7, pp. 2667-2678, 2019.
J. Liu, Wang, Q., and Qi, Y., Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum, Acta Materialia, vol. 164, pp. 673 - 682, 2019.
N. Kang, Lin, Y., Yang, L., Lu, D., Xiao, J., Qi, Y., and Cai, M., Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density, Nature Communications , vol. 10, no. 1, p. 4597, 2019.
J. Liu, Wang, Q., and Qi, Y., Connecting Oxide Bifilms' Properties from Atomistic Simulations with Virtual Casting of Aluminum, in Shape Casting, Cham, 2019.
Y. Li and Qi, Y., Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface, Energy Environ. Sci., vol. 12, pp. 1286-1295, 2019.
M. W. Swift and Qi, Y., First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries, Phys. Rev. Lett., vol. 122, p. 167701, 2019.
X. Dong, Lin, Y., Li, P., Ma, Y., Huang, J., Bin, D., Wang, Y., Qi, Y., and Xia, Y., High-Energy Rechargeable Metallic Lithium Battery at −70 °C Enabled by a Cosolvent Electrolyte, Angewandte Chemie International Edition, vol. 58, pp. 5623-5627, 2019.
H. - K. Tian, Liu, Z., Ji, Y., Chen, L. - Q., and Qi, Y., Interfacial Electronic Properties Dictate Li Dendrite Growth in Solid Electrolytes, Chemistry of Materials, vol. 31, pp. 7351-7359, 2019.
J. Xu, Tian, H. - K., Qi, J., Qi, Y., Zhang, Q., and Xiao, X., Mechanical and Electronic Stabilization of Solid Electrolyte Interphase with Sulfite Additive for Lithium Metal Batteries, Journal of The Electrochemical Society, vol. 166, pp. A3201-A3206, 2019.
2018
T. Das, Nicholas, J. D., Sheldon, B. W., and Qi, Y., Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles, Physical Chemistry Chemical Physics, vol. 20, pp. 15293–15299, 2018.
Z. Liu, Lu, P., Zhang, Q., Xiao, X., Qi, Y., and Chen, L. - Q., A Bottom-Up Formation Mechanism of Solid Electrolyte Interphase Revealed by Isotope-Assisted Time-of-Flight Secondary Ion Mass Spectrometry, The Journal of Physical Chemistry Letters, vol. 9, pp. 5508-5514, 2018.
T. Phongpreecha, Nicholas, J. D., Bieler, T. R., and Qi, Y., Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia, Acta Materialia, vol. 152, pp. 229-238, 2018.
H. Kang Tian, Xu, B., and Qi, Y., Computational study of lithium nucleation tendency in Li7La3Zr2O12 (LLZO) and rational design of interlayer materials to prevent lithium dendrites, Journal of Power Sources, vol. 392, pp. 79–86, 2018.
A. Yulaev, Oleshko, V., Haney, P., Liu, J., Qi, Y., Talin, A. A., Leite, M. S., and Kolmakov, A., From Microparticles to Nanowires and Back: Radical Transformations in Plated Li Metal Morphology Revealed via in Situ Scanning Electron Microscopy, Nano Letters, vol. 18, pp. 1644-1650, 2018.
C. - F. Lin, Qi, Y., Gregorczyk, K., Lee, S. B., and Rubloff, G. W., Nanoscale Protection Layers to Mitigate Degradation in High-Energy Electrochemical Energy Storage Systems, Accounts of Chemical Research, vol. 51, pp. 97-106, 2018.
A. Wang, Kadam, S., Li, H., Shi, S., and Qi, Y., Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries, npj Computational Materials, vol. 4, p. 64, 2018.
L. Nation, Wu, Y., James, C., Qi, Y., Powell, B. R., and Sheldon, B. W., Si-doped high-energy Li1.2Mn0.54Ni0.13Co0.13O2 cathode with improved capacity for lithium-ion batteries, Journal of Materials Research, pp. 1–10, 2018.
Y. Li and Qi, Y., Transferable Self-Consistent Charge Density Functional Tight-Binding Parameters for Li–Metal and Li-Ions in Inorganic Compounds and Organic Solvents, The Journal of Physical Chemistry C, vol. 122, pp. 10755-10764, 2018.
2017
J. Liu, Huang, Z., Pan, Z., Wei, Q., Li, X., and Qi, Y., Atomistic Origin of Deformation Twinning in Biomineral Aragonite, Physical Review Letters, vol. 118, no. 10, p. 105501, 2017.
K. Jin Kim, Wortman, J., Kim, S. - Y., and Qi, Y., Atomistic Simulation Derived Insight on the Irreversible Structural Changes of Si Electrode during Fast and Slow Delithiation, Nano Letters, vol. 17, no. 7, pp. 4330-4338, 2017.
J. Pan, Lany, S., and Qi, Y., Computationally Driven Two-Dimensional Materials Design: What Is Next?, ACS Nano, vol. 11, no. 8, pp. 7560-7564, 2017.
L. Suo, Oh, D., Lin, Y., Zhuo, Z., Borodin, O., Gao, T., Wang, F., Kushima, A., Wang, Z., Kim, H. - C., Qi, Y., Yang, W., Pan, F., Li, J., Xu, K., and Wang, C., How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes, Journal of the American Chemical Society, vol. 139, pp. 18670-18680, 2017.
L. Nation, Li, J., James, C., Qi, Y., Dudney, N., and Sheldon, B. W., In situ stress measurements during electrochemical cycling of lithium-rich cathodes, Journal of Power Sources, vol. 364, pp. 383–391, 2017.
S. Xiong, Li, Y., Sun, J., and Qi, Y., Integrated Computation and Experimental Investigation on the Adsorption Mechanisms of Anti-Wear and Anti-Corrosion Additives on Copper, Journal of Physical Chemistry C, vol. 121, pp. 21995–22003, 2017.
T. Das, Nicholas, J. D., and Qi, Y., Long-range charge transfer and oxygen vacancy interactions in strontium ferrite, J. Mater. Chem. A, vol. 5, no. 9, pp. 4493-4506, 2017.
T. Das, Nicholas, J. D., and Qi, Y., Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite, J. Mater. Chem. A, vol. 5, pp. 25031-25043, 2017.
H. - K. Tian and Qi, Y., Simulation of the Effect of Contact Area Loss in All-Solid-State Li-Ion Batteries, Journal of The Electrochemical Society, vol. 164, no. 11, pp. E3512–E3521, 2017.
2016
M. E. Stournara, Kumar, R., Qi, Y., and Sheldon, B. W., Ab initio diffuse-interface model for lithiated electrode interface evolution, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, vol. 94, 2016.
A. Ostadhossein, Kim, S. Yup, Cubuk, E. D., Qi, Y., and Van Duin, A. C. T., Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling, Journal of Physical Chemistry A, vol. 120, pp. 2114–2127, 2016.
C. James, Wu, Y., Sheldon, B., and Qi, Y., Computational Analysis of Coupled Anisotropic Chemical Expansion in Li2-XMnO3-d, MRS Advances, vol. 1, pp. 1037-1042, 2016.
Y. Li, Leung, K., and Qi, Y., Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer, Accounts of Chemical Research, vol. 49, pp. 2363-2370, 2016.
Y. - X. Lin, Liu, Z., Leung, K., Chen, L. - Q., Lu, P., and Qi, Y., Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components, Journal of Power Sources, vol. 309, pp. 221–230, 2016.
J. Pan, Zhang, Q., Xiao, X., Cheng, Y. Tse, and Qi, Y., Design of Nanostructured Heterogeneous Solid Ionic Coatings through a Multiscale Defect Model, ACS Applied Materials and Interfaces, vol. 8, pp. 5687–5693, 2016.
C. James, Wu, Y., Sheldon, B. W., and Qi, Y., The impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-xMnO3-δ, Solid State Ionics, vol. 289, pp. 87–94, 2016.
Z. Liu, Qi, Y., Lin, Y. X., Chen, L., Lu, P., and Chen, L. Q., Interfacial study on solid electrolyte interphase at Li metal anode: Implication for Li dendrite growth, Journal of the Electrochemical Society, vol. 163, pp. A592–A598, 2016.
S. Yup Kim, Ostadhossein, A., Van Duin, A. C. T., Xiao, X., Gao, H., and Qi, Y., Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation, Physical Chemistry Chemical Physics, vol. 18, pp. 3706–3715, 2016.
F. Wang, Lin, Y., Suo, L., Fan, X., Gao, T., Yang, C., Han, F., Qi, Y., Xu, K., and Wang, C., Stabilizing high voltage LiCoO2 cathode in aqueous electrolyte with interphase-forming additive, Energy and Environmental Science, vol. 9, no. 12, pp. 3666–3673, 2016.
Q. Zhang, Pan, J., Lu, P., Liu, Z., Verbrugge, M. W., Sheldon, B. W., Cheng, Y. Tse, Qi, Y., and Xiao, X., Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries, Nano Letters, vol. 16, pp. 2011–2016, 2016.

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