Contact Information
Biography
Google Scholar page
ORCID 0000-0003-4373-9625
Researcher ID: J-2373-2017
Education
Postdoc, Chemistry, University of Minnesota
Postdoc, Chemical Engineering, University of Pittsburgh
Ph.D., Chemical Engineering, Tianjin University
B.S., Chemical Engineering, Tianjin University
Research Interests
• Using state-of-the-art quantum chemistry calculations and kinetic modeling to investigate
the catalyst structures, reaction mechanisms, thermodynamics and kinetics of catalytic
reactions at the molecular level.
• Exploring structure-function relationships to identify the physical and chemical
descriptors that govern catalytic activity for large-scale computational screening,
and further guide catalysts design.
• Constructing open-access DFT database and combine with big data and machine learning
for the novel materials discovery.
• Developing new computational methods and models for catalysis.
Our group works on a wide range of materials including metal, metal oxides, metal
complexes, zeolites, metal organic frameworks, as well as other hybrid materials for
heterogeneous and homogeneous catalysis. The ultimate goal is to use computational
modeling to study, predict and design multi-functional materials for the applications
relating to energy and environment, such as CO2 capture and conversion, natural gas
conversion, polymerization and
green energy generation.
Publications
A Simple Approximation for the Ideal Reference State of Gases Adsorbed on Solid-State
Surfaces
Jingyun Ye*, and Donald G. Truhlar*
J. Am. Chem. Soc. 2022, 144, 28, 12850-12860. (DOI: https://doi.org/10.1021/jacs.2c04333)
Effect of Missing-Linker Defects on CO2 Hydrogenation to Methanol by Cu on UiO-66
Jingyun Ye*, Matthew Neurock, Donald G. Truhlar*
J. Phy. Chem. C. 2022, 126, 31, 13157-13167. (DOI: https://doi.org/10.1021/acs.jpcc.2c03145)
Advances in Studies of Structural Effect of the Supported Ni Catalyst for CO2 Hydrogenation:
from Nanoparticle to Single Atom Catalyst
Zhitao Zhang, Chenyang Shen, Kaihang Sun, Xinyu Jia, Jingyun Ye,* Chang-jun Liu*
J. Mater. Chem. A, 2022, 10, 5792-5812. (DOI: https://doi.org/10.1039/D1TA09914K)
Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2
to methanol
Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald
M. Camaioni, John Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer,
Oliver Y. Gutiérrez, Johannes A. Lercher
Nat. Commun. 2020, 11: 5849.(DOI: https://doi.org/10.1038/s41467-020-19438-w)
Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes
of NU-1000 Metal-Organic Framework
J. Zheng, J. Ye, M. A. Ortuño, J. L. Fulton, O. Y. Gutiérrez, D. M. Camaioni, R. K.
Motkuri, Z. Li, T. E. Webber, B. L. Mehdi, N. D. Browning, R. L. Penn, O. K. Farha,
J. T. Hupp, D. G. Truhlar, C. J. Cramer, J. A. Lercher
J. Am. Chem. Soc. 2019, 141, 9292-9304 (DOI: https://doi.org/10.1021/jacs.9b02902)
Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic
Framework
J. Ye, C. J. Cramer, D. G. Truhlar
J. Phys. Chem. C 2018, 122, 26987-26997 (DOI: https://doi.org/10.1021/acs.jpcc.8b09178)
Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled
Selectivity in Alkyne Semihydrogenation to E-Alkenes
S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats,
J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha,
J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, C. C. Lu
J. Am. Chem. Soc. 2018, 140, 15309-15318 (DOI: https://doi.org/10.1021/jacs.8b08550)
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation
J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C.
Lu
ACS Catal. 2018, 8, 4955-4968 (DOI: https://doi.org/10.1021/acscatal.8b00803)
Computational screening of MOF-supported transition metal catalysts for activity and
selectivity in ethylene dimerization
J. Ye, L. Gagliardi, C. J. Cramer, D. G. Truhlar
J. Catal. 2018, 360, 160-167 (DOI: https://doi.org/10.1016/j.jcat.2017.12.007)
Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization
J. Ye, L. Gagliardi, C. J. Cramer, D. G. Truhlar
J. Catal. 2017 354, 278-286 (DOI: https://doi.org/10.1016/j.jcat.2017.08.011)
Screening the activity of Lewis pairs for hydrogenation of CO2
J. Ye, B. Y. Yeh, R. A. Reynolds, J. K. Johnson
Mol. Simul. 2017, 43, 821-827 (DOI: https://doi.org/10.1080/08927022.2017.1295457)
Design of Lewis pair-functionalized metal organic frameworks for CO2 hydrogenation
J. Ye, J. K. Johnson
ACS Catal. 2015, 5, 2921-2928 (DOI: https://doi.org/10.1021/acscatal.5b00396)
Active oxygen vacancy site for methanol synthesis from CO2 hydrogenation on In2O3
(110): A DFT study
J. Ye, C. Liu, D. Mei, Q. Ge
ACS Catal. 2013, 3, 1296-1306 (DOI: https://doi.org/10.1021/cs400132a)