湖南大學(xué)

2014年以來(lái)以第一作者或通訊作者身份在Journal of Physical Chemistry Letters, ACS Applied Materials & Interfaces, Energy Storage Materials等雜志發(fā)表SCI論文25篇，并多次在國(guó)際會(huì)議中做邀請(qǐng)報(bào)告。

極端條件材料模擬研究中心

中心主要開展材料在核輻照和高溫高壓等極端條件下的多尺度計(jì)算模擬研究工作，涉及材料、物理、信息、人工智能等前沿學(xué)科。目前承擔(dān)國(guó)家重點(diǎn)研發(fā)計(jì)劃專項(xiàng)3項(xiàng)(1項(xiàng)首席、1項(xiàng)課題負(fù)責(zé)、1項(xiàng)參加)和國(guó)家自然科學(xué)基金11項(xiàng)。中心聚焦于材料基因工程的以下三個(gè)方向：

先進(jìn)裂變堆和未來(lái)聚變堆先進(jìn)核能系統(tǒng)中的基礎(chǔ)科學(xué)和關(guān)鍵技術(shù)問(wèn)題

先進(jìn)武器系統(tǒng)中關(guān)鍵部位材料在動(dòng)態(tài)載荷下的響應(yīng)行為

新型高能量密度電池核心材料的設(shè)計(jì)與性能預(yù)測(cè)

中心與美國(guó)密歇根大學(xué)、普度大學(xué)、中國(guó)科學(xué)院(等離子體所，近代物理所等)、中國(guó)工程物理研究院、中國(guó)原子能科學(xué)研究院、北京大學(xué)、天津大學(xué)等國(guó)內(nèi)外知名研究機(jī)構(gòu)密切合作，建立了研究生聯(lián)合培養(yǎng)機(jī)制。

畢業(yè)生就職于IT行業(yè)、科研院所、高等院校等。

代表論文:

Z. Liu, W. Hu, F. Gao, H. Deng,* "An ab initio study for probing iodization reactions on metallic anode surfaces of Li–I2 batteries", 6, 7807, (2018)

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).

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).

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)

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).

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).

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).

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).

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).

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).

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