长期从事复杂体系热力学理论和方法研究。综合运用经典热力学、统计热力学和量子力学理论与现代计算技术，发展分子模拟新理论与新方法，揭示复杂体系在不同环境下的构象转换、聚集、反应和分离行为。发展了非均匀流体的密度泛函理论，广泛应用于吸附、双电层电容器、渗透发电和蓝色能源利用；应用量子密度泛函理论于材料热力学性质与相变现象、二维纳米材料结构稳定性及其在湿空气中稳定性研究。在ACS Applied Materials & Interfaces, Journal of Materials Chemistry A, Journal of Physical Chemistry B/C, Journal of Chemical Physics, Physical Chemistry Chemical Physics等发表SCI收录刊物论文116余篇，撰写教材2部。

●  教育与工作经历

1983~1988     清华大学化学工程系    本科

1988~1991     清华大学化学工程系    博士

1991~1993     清华大学化学工程系    助教

1993~1998     清华大学化学工程系    讲师

1998~2002     清华大学化学工程系     副教授

2002~2003         美国加州大学河滨分校   访问学者

2003~2005     清华大学化学工程系     副教授

2005~至今      清华大学化学工程系    教授

●  研究领域

化工热力学；材料工程热力学；能量存储与转换工程；污染物净化工程。

●  开设课程及编写教材

研究生课程《高等化工热力学》

研究生课程《流体计算机模拟及其进展》

●  代表性论文/专利/著作

1.Yang-Xin Yu*, High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation. Appl. Surf. Sci., 2021, 546, 149062

2.Jie Wu, Jia-Hui Li, Yang-Xin Yu*, Single Nb or W atom-embbeded BP monolayers as highly selective and stable electrocatalysts for nitrogen fixation with low-onset potentials. ACS Appl. Mater. Interfaces, 2021, 13, 10026-10036

3.Jie Wu, Jia-Hui Li, Yang-Xin Yu*, Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation. Catal. Sci. Technol., 2021, 11, 1419-1429

4.Jia-Hui Li, Jie Wu, Yang-Xin Yu*, DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses. Appl. Surf. Sci., 2021, 546, 149104

5.Jia-Hui Li, Jie Wu, Yang-Xin Yu*, Toward large-capacity and high-stability lithium storages via constructing quinone-2D-MnO2-pillared structures. J. Phys. Chem. C, 2021, 125, 3725-3732

6.Jia-Hui Li, Jie Wu, Yang-Xin Yu*, Theoretical exploration of single-layer Tl2O as a catalyst in lithium-oxygen battery cathodes. J. Phys. Chem. C, 2020. 124, 9089-9098.

7.Jie Wu, Jia-Hui Li, Yang-Xin Yu*, stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water. Phys. Chem. Chem. Phys. 2020, 22, 763-7642.

8.Jie Wu, Jia-Hui Li, Yang-Xin Yu*, A theoretical analysis on the oxidation and water dissociation resistance on group-IV phosphide monolayers. ChemPhysChem, 2020, 21, 2539-2549.

9.Yang-Xin Yu*, Effect of defects and solvents on silicone cathode of nonaqueous lithium-oxygen batteries: A theoretical investigation. J. Phys. Chem. C, 2019, 123, 205-213.

10.Ya-Na Zhang, Yang-Xin Yu*, Adsorptive removal of Cr3+, Cu2+, and Ni2+ ions by magnetic Fe3O4@alkali-treated coal fly ash, Desal. Water Treat., 2018, 123, 277-287.

11.R. Gholizadeh, Yang-Xin Yu*, Yunjun Wang, N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations, Appl. Surf. Sci., 2017, 420, 944-953.

12.Yan Xin, Yang-Xin Yu*, Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters, Mater. Des., 2017, 130, 512-520.

13.Yang-Xin Yu*, Prediction of mobility, enhanced storage capacity, and volume change during sodiation on interlayer-expanded functionalized Ti3C2 MXene anode materials for sodium-ion batteries, J. Phys. Chem. C, 2016, 120, 5288-5296.

14.Yan Xin, Yuan-Xiang Zheng, Yang-Xin Yu*, Density functional theory study on ion adsorption and electroosmotic flow in a membrane with charged cylindrical pores, Molecular Physics, 2016, 114, 2328-2336

15.Xin Wang, Ya-Na Zhang, Yang-Xin Yu*, Determination of solubility of sodium salts in aqueous surfactant and STPP solutions using an ion selective electrode, J. Chem. Eng. Data, 2016, 61, 2236-2243.

16.R. Gholizadeh, Yang-Xin Yu*, N2O+CO reaction over Si- and Se-doped graphenes: An ab initio DFT study, Appl. Surf. Sci., 2015, 357, 1187-1195.

17.Yang-Xin Yu*, Binding energy and work function of organic electrode materials phenethraquinone, pyromellitic dianhydride and their derivatives adsorbed on graphene, ACS Appl. Mater. Interfaces 2014, 6, 16267−16275.

18.Yang-Xin Yu*, A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN. J. Mater. Chem. A, 2014, 2, 8910-8917.

19.Yang-Xin Yu*, Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage, J. Mater. Chem. A, 2013, 1, 13559–13566.

20.Yang-Xin Yu*, Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries? Phys. Chem. Chem. Phys., 2013, 15, 16819—16827.