储能

1. 核材料表面腐蚀机理的原子模拟研究
2. 电化学储能器件中物理化学作用的多尺度模拟

1. 开发了适用于核材料化学腐蚀模拟的反应力场势函数
2. 建立了用于研究电池电极制备过程中溶剂蒸发对电极微观结构影响的动力学蒙特卡洛模型 
3. 建立并发展了用于研究锂硫电池中表面与界面现象的多尺度模拟方法

1. Z. Liu, W. Hu, F. Gao, H. Deng,* "An ab initio study for probing iodization reactions on metallic anode surfaces of Li–I2 batteries", Journal of Materials Chemistry A, 6, 7807, (2018)
2. Z. Su, Z. Wei, C. Lai,* H. Deng, Z. Liu,* J. Ma,* "Robust pseudo-capacitive Li-I2 battery enabled by catalytic, adsorptive N-doped graphene interlayer", Energy Storage Materials, 14, 129 (2018).
3. Z. Liu, H. Deng,* S. Zhang,* W. Hu, and F. Gao, "A first-principles investigation of the ScO2 monolayer as the cathode material for alkali metal-ion batteries", Journal of Materials Chemistry A, 6, 3171 (2018).
4. Z. Liu, P. B. Balbuena,* and P. P. Mukherjee,* "Hole Polaron Diffusion in the Final Discharge Product of Lithium-Sulfur Batteries", Journal of Physical Chemistry C, 121, 17169 (2017)
5. Z. Liu, D. L. Wood III, and P. P. Mukherjee,* "Evaporation Induced Nanoparticle - Binder Interaction in Electrode Film Formation", Physical Chemistry Chemical Physics, 19, 10051 (2017).
6. Z. Liu, P. B. Balbuena,* and P. P. Mukherjee,* "Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries", Journal of Physical Chemistry Letter, 8, 1324 (2017).
7. Z. Liu and P. P. Mukherjee,* "Mesoscale Elucidation of Surface Passivation in the Li-Sulfur Battery Cathode", ACS Applied Materials and Interfaces, 9, 5263 (2017).
8. Z. Liu, L. R. D. Jesus, S. Banerjee,* and P. P. Mukherjee,* “A Mechanistic Evaluation of LixOy Formation on δ-MnO2 in Non-Aqueous Li-air Batteries”, ACS Applied Materials & Interfaces, 8, 23028 (2016).
9. Z. Liu, S. Bertolini, P. Balbuena,* and P. P. Mukherjee,* “Li2S Film Formation on Lithium Anode Surface of Li-S Batteries”, ACS Applied Materials & Interfaces, 8, 4700 (2016).
10. Z. Liu, H. Deng,* and P. P. Mukherjee,* “Evaluating Pristine and Modified SnS2 as a Lithium-ion Battery Anode: a First-principles Study”, ACS Applied Materials & Interfaces, 7, 4000 (2015).
11. Z. Liu, V. Battaglia, and P. P. Mukherjee, “Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing”, Langmuir, 30, 15102 (2014).