对物理感兴趣的键盘化学研究生，能不做实验就算赢麻了🙏
有润心没润胆，只能为建设赛里斯添砖加瓦
预搭学术主页练手，顺便不定期记录物理、化学、coding 环境搭建及实例
🔥 News
- 2022.11: 博客评论基本是寄了，有缘再搞
- 2022.04: 🎉🎉 通过面向知乎、 Google、Stackoverflow 编程顺利搭出这个能看的学术主页，加入博客及评论区
Research interests
- Computational (Keyboard) Chemistry
- Electronic Structure
- Theoretical Catalysis
📖 Educations
- 2021.09 - 2026.06 (now), Ph.D. in Chemistry, Westlake University.
- 2017.09 - 2021.06, B.Sc. in Chemistry, Zhejiang University.
📝 Publications 
JACS
Gaomou Xu, Cheng Cai, Tao Wang*
- We identify an elegant strategy to promote the ferromagnetic catalysts to be the Sabatier optimal of ammonia synthesis via a second-order ferromagnetic–paramagnetic phase transition, which represents an ideal and novel interdisciplinary of the aforementioned century-old classic principle, reaction, and theory in chemistry, physics, and material science. We believe that our discovery will open a novel avenue for revisiting the catalytic performances of paramagnetic phases of ferromagnetic materials in heterogeneous catalysis.
JACS Au
Demagnetizing Ferromagnetic Catalysts to the Sabatier Optimal of Haber–Bosch Process
Gaomou Xu, Licheng Sun, Tao Wang*
- We use time-dependent density functional perturbation theory (TDDFPT) calculations to elucidate that a partially demagnetized (DM) ferromagnet could be a Sabatier optimal catalyst. Using ammonia synthesis as the model reaction, we determined the activity of Cobalt at each DM state by including the magnetic thermal excitations via magnon analysis, making the 55% DM Co to the genuine Sabatier optimal. As an essential but underexcavated phenomenon in heterogeneous catalysis, the MCE will open a new avenue to design high-performance catalysts.
Fewer false positives in electrocatalytic nitrogen reduction by synergizing theory and experiment
Gaomou Xu, Tao Wang*, Nat. Comput. Sci. 2023 (Comment)
- The electrocatalytic nitrogen reduction reaction is a promising alternative to the Haber–Bosch process. However, the reproducibility and reliability of this process suffer from the persistence of false positives. Computational tools have the potential to alleviate this issue but several challenges must be addressed.
Rational Design of Catalysts with Earth‐abundant Elements
Gaomou Xu, Cheng Cai, Wanghui Zhao, Yonghua Liu, Tao Wang*, WIREs Comput. Mol. Sci. 2022 (Review Article)
- We review the key theories, principles, and typical tools in the computational framework for catalyst screening, paving a good basis for achieving a rational and smart catalyst design with synergistic efforts from both theory and experiment.