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。

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。

多次在国际会议中做邀请报告。

2014年以来以第一作者身份在Journal of Physical Chemistry Letters, ACS Applied Materials & Interfaces, Journal of Physical Chemistry C, Langmuir等杂志发表SCI论文15篇

1.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)

2.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).

3.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).

4.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).

5.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).

6.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).

7.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).

8.Z. Liu, V. Battaglia and P. P. Mukherjee, “Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing”, Langmuir, 30, 15102 (2014).