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许审镇

特聘研究员、博士生导师


能源与资源工程系特聘研究员


联系电话:
电子邮箱:xushenzhen@pku.edu.cn
个人主页:



教育经历:


2011/09 – 2017/07 博士 University of Wisconsin – Madison

2007/09 – 2011/07 学士 清华大学

 

工作经历:


2020/09 – 至今 特聘研究员 vnsc威尼斯城官方网站能源与资源工程系

2017/09 – 2020/08 博士后研究员 Princeton University

 

研究领域:


    大家课题组利用基于第一性原理计算的热力学模型,探究材料表面上发生的复杂物理化学反应过程。通过构建原子尺度模型并且结合电子结构或者电荷分析,描绘出表面反应的完整路径并给出精确的反应热力学和动力学信息。在理解机理的基础之上,进而提出优化实验体系的方案。

大家目前面向的研究对象是新能源技术领域中的电化学系统,包括能量转化技术中的CO2(光)电化学还原体系,能量利用技术中的低温燃料电池,以及能量存储领域中的锂离子电池。在电能和其他形式能量相互转化的过程中,材料表界面发生的一系列氧化还原反应是决定体系性能的关键因素。利用基于量子力学原理的原子模型,大家可以精确描述位于材料表面处分子内部或之间的断键、成键过程以及相伴随的电子跨界面转移。在高性能计算机的帮助下,第一性原理模拟为大家研究复杂的表界面物理化学机制提供了强大的表征手段。

 

研究成果:


   主导或参与项目包括高温高压条件下材料中过渡态金属元素自旋转变的热力学模型,锂电池正极材料界面处锂离子的微观热力学和动力学行为,CO2光电还原系统中的异相催化机理探究。迄今以第一编辑身份在J. Am. Chem. Soc., Proc. Natl. Acad. Sci. USA, Chem. Rev., Chem. Mater., J. Mater. Chem. A等期刊发表论文十余篇。

 

发表论文:


  1. S. Xu, E. A. Carter, “Oxidation state of GaP photoelectrode surfaces under electrochemical conditions for photocatalytic CO2 reduction”, The Journal of Physical Chemistry B, 124, 2255-2261, (2020)
  2. S. Xu, E. A. Carter, “Optimal functionalization of a molecular electrocatalyst for hydride transfer”, Proceedings of the National Academy of Sciences, 116, 22953-22958, (2019)
  3. S. Xu, E. A. Carter, “Balancing competing reactions in hydride transfer catalysis via catalyst surface doping: the ionization energy descriptor”, Journal of the American Chemical Society, 141, 9895-9901, (2019)
  4. S. Xu, E. A. Carter, “Theoretical insights into heterogeneous (photo)electrochemical CO2 reduction”, Chemical Reviews, 119, 6631-6669, (2019)
  5. S. Xu, L. Li, E.A. Carter, “Why and how carbon dioxide conversion to methanol happens on functionalized semiconductor photoelectrodes”, Journal of the American Chemical Society, 140, 16749-16757, (2018)
  6. S. Xu, R. Jacobs, D. Morgan, “Factors controlling oxygen interstitial diffusion in the Ruddlesden-Popper oxide La2-xSrxNiO4+?”, Chemistry of Materials, 30, 7166-7177, (2018)
  7. S. Xu, E. A. Carter, “2-pyridinide as an active catalytic intermediate for CO2 reduction on p-GaP photoelectrodes: lifetime and selectivity”, Journal of the American Chemical Society, 140, 8732-8738, (2018)
  8. S. Xu, G. Luo, R. Jacobs, S. Fang, M. Mahanthappa, R. Hamers, D. Morgan, “Ab-initio modeling of electrolyte molecule Ethylene Carbonate decomposition reaction on Li(Ni,Mn,Co)O2 cathode surface”, ACS Applied Materials and Interfaces, 9, 20545-20553, (2017)
  9. S. Xu, J.F. Lin, D. Morgan, “Iron partitioning between ferropericlase and bridgmanite in the Earths lower mantle”, Journal of Geophysical Research: Solid Earth, 122, doi:10.1002/2016JB013543, (2017)
  10. S. Xu, R. Jacobs, C. Wolverton, T. Kuech, D. Morgan, “Nanoscale voltage enhancement at cathode interfaces in Li-ion batteries”, Chemistry of Materials, 29, 1218-1229, (2017) 
  11. S. Xu*, R. Jacobs*, H.M. Nguyen*, S. Hao, M. Mahanthappa, C. Wolverton, D. Morgan, “Lithium transport through lithium-ion battery cathode coatings”, Journal of Materials Chemistry A, 3, 17248-17272, (2015) * These authors contributed equally
  12. S. Xu, S.H. Shim, D. Morgan, “Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite”, Earth and Planetary Science Letters, 409, 319-328, (2015)
  13. M. Gialampouki, S. Xu, D. Morgan, “Iron valence and partitioning between post-perovskite and ferropericlase in the Earth’s lower mantle”, Physics of the Earth and Planetary Interiors, 282, 110-116, (2018)
  14. S.H. Shim, B. Grocholski, Y. Ye, E. Alp, S. Xu, D. Morgan, Y. Meng, V. Prakapenka, "Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions", Proceedings of the National Academy of Sciences, 114, 6468-6473, (2017)
  15. M. Laskar, D. Jackson, S. Xu, R. Hamers, D. Morgan, T. Kuech, “Atomic layer deposited MgO: A lower overpotential coating for Li[Ni0.5Mn0.3Co0.2]O2 cathode”, ACS Applied Materials and Interfaces, 9, 11231-11239, (2017)
  16. D. Jackson, M. Laskar, S. Fang, S. Xu, R.G. Ellis, X. Li, M. Dreibelbis, S. Babcock, M. Mahanthappa, D. Morgan, R. Hamers, T. Kuech, “Optimizing AlF3 atomic layer deposition using trimethylaluminum and TaF5: Application to high voltage Li-ion battery cathodes”, Journal of Vacuum Science & Technology A, 34, 031503, (2016)
  17. M. Laskar, D. Jackson, Y. Guan, S. Xu, S. Fang, M. Dreibelbis, M. Mahanthappa, D. Morgan, R. Hamers, T. Kuech, “Atomic layer deposition of Al2O3-Ga2O3 alloy coatings for Li[Ni0.5Mn0.3Co0.2]O2 cathode to improve rate performance in Li-ion battery”, ACS Applied Materials & Interfaces, 8, 10572-10580, (2016)

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