Publications

Our research contributions to the scientific community

2025

A Machine Learning Interatomic Potential Data Set and Model for Catalysis with Local Fine-Tuning to Chemical Accuracy

Wu, Z.#; Zhou, L.#; Hou, P.; Liu, Y.; Wang, R.; Guo, T.; Liu, J.-C.*

JACS Au, 2025

2025

Electron Donor Gd-Evoked Pd─OH* Interaction Modulation via Alloying for Enhanced Electrocatalytic Oxygen Reduction

Yin, L.#; Liu, Y.#; Zhang, S.; Liu, J.-C.*; Jiang, Y.; Du, Y.*

Adv. Funct. Mater., 2025

2025

Reactant-Induced Dynamic Active Sites on Cu Catalysts during the Water–Gas Shift Reaction

Hou, P.; Yu, Q.; Luo, F.; Liu, J.-C.*

ACS Catal., 2025, 15, 1, 352–360

2025

Recycling Sulfur-Poisoned Pd Catalysts via Thermal Atomization for Semi-Hydrogenation of Acetylene

Li, Q., Liu, S., Liu, J.-C.*, Li, Z.*, and Li, Y.*

J. Am. Chem. Soc., 2025, 147, 7, 5615-5623

2025

2024

Dynamic phase transitions dictate the size effect and activity of supported gold catalysts

Zhou, L.#, Fu, X.-P.#, Wang, R.#, Wang, C.-X., Luo, F., Yan, H., He, Y.*, Jia, C.-J.*, Li, J.*, Liu, J.-C.*

Sci. Adv., 2024, 10: eadr4145

2024

Single‐atom Barium Promoter Enormously Enhanced Non‐noble Metal Catalyst for Ammonia Decomposition

Xu, K., Zhang, Y.-Y., Wang, W.-W., Mi, P., Liu, J.-C.*, Ma, C., Zhang, Y.-W., Jia, C.-J.*, Ma, D.*, Yang, C.-H.

Angew. Chem. Int. Ed., 2024

2024

An aluminum-based hybrid film photoresist for advanced lithography by molecular layer deposition

Wang, X., Guo, T., Shan, Y., Zhang, O., Dong, H.*, Liu, J.-C.*, and Luo, F.*

J. Mater. Chem. C, 2024

2024

Direct cleavage of C=O double bond in CO2 by the subnano MoOx surface on Mo2N

Liu, H.-X., Wang, W.-W.*, Fu, X.-P., Liu, J.-C.*, and C.-J. Jia*

Nat. Commun., 2024, 15, 9126

2024

Synthesis of palladium-rare earth alloy as a high-performance bifunctional catalyst for direct ethanol fuel cells

Li, Q.; Sun, C.; Sun, X.; Yin, Z.; Du, Y.*; Liu, J.-C.*; Luo, F.*

Nano Research, 2024

2024

Facet‐dependent diversity of Pt–O coordination for Pt1/CeO2 catalysts achieved by oriented atomic deposition

Yan, H.; Lei, H.; Qin, X.; Liu, J.-C.*; Cai, L.; Hu, S.; Xiao, Z.; Peng, F.; Wang, W.-W.; Jin, Z.; Yi, X.; Zheng A.; Ma C.; Jia C.-J.*; Zeng J.*

Angew. Chem. Int. Ed., 2024, e202411264

2024

Stimulating Electron Delocalization of Lanthanide Elements through High-Entropy Confinement to Promote Electrocatalytic Water Splitting

Jiang, Y.; Liang, Z.; Liu, J.-C.*; Fu, H.; Yan, C.-H.; Du, Y.*

ACS Nano, 2024, 18 (29), 19137-19149

2024

Identifying the key structural features of Ni-based catalysts for the CO2 methanation reaction

Li, Z.-X.; Fu, X.-P.; Ma, C.; Wang, W.-W.*; Liu, J.-C.*; Jia, C.-J.*

J. Catal., 2024, 436, 115585

2024

Catalytic properties of trivalent rare-earth oxides with intrinsic surface oxygen vacancy

Xu, K.#; Liu, J.-C.#; Wang, W.-W.; Zhou, L.-L.; Ma, C.; Guan, X.; Wang, F. R.*; Li, J.*; Jia, C.-J.*; Yan C.-H.*

Nat. Commun., 2024, 15 (1), 5751

2024

Enhanced Alkaline Hydrogen Evolution Reaction via Electronic Structure Regulation: Activating PtRh with Rare Earth Tm Alloying

Li, Q.; Zhang, B.; Sun, C.; Sun, X.; Li, Z.; Du, Y.*; Liu, J.-C.*; Luo, F.*

Small, 2024, 2400662

2024

Penta-Coordinated Y Sites Modulated Single Bi Sites for Promoted Selectivity of Electrochemical CO2 Reduction

Liang, Z.; Song, L.; Jiang, Y.; Liu, J.-C.*; Zhang, Y.; Zhang, Q.; Yan, C.-H.; Du, Y.*

Adv. Funct. Mater., 2024, 34(9), 2311087

2024

2023

Electrochemical Potential-Driven Shift of Frontier Orbitals in M-N-C Single-Atom Catalysts Leading to Inverted Adsorption Energies

Liu, J.-C.*, Luo, F., Li, J.

J. Am. Chem. Soc., 2023, 145(46), 25264-25273

2023

Boosting reactivity of water-gas shift reaction by synergistic function over CeO2-x/CoO1-x/Co dual interfacial structures

Fu, X.-P.; Wu C.-P.; Wang W.-W.; Jin Z.; Liu, J-C.*; Ma C.*; Jia, C.-J.*

Nat. Commun., 2023, 14(1), 6851

2023

Ternary Rare Earth Alloy Pt3-xIrxSc Nanoparticles Modulate Negatively Charged Pt via Charge Transfer to Facilitate pH-universal Hydrogen Evolution

Zhang, S.; Yin, L.; Wang, S.; Liu, J.-C.*; Zhang, Y.; Wen, Y.; Zhang, Q.; Du, Y.*

ACS Nano, 2023, 17(22), 23103-23114

2023

Enhanced Alkaline Hydrogen Evolution Reaction through Lanthanide‐Modified Rhodium Intermetallic Catalysts

Li, Q.; Sun, C.; Fu, H.; Zhang, S.; Sun, X.; Liu, J.-C.*; Du, Y.*; Luo, F.*

Small, 2023, 2307052

2023

Understanding the hydrogen evolution reaction activity of doped single-atom catalysts on two-dimensional GaPS4 by DFT and machine learning

Liu, T.; Zhao, X.; Liu, X.*; Xiao, W.*; Luo, Z.; Wang, W.*; Zhang, Y.; Liu, J.-C.*

Journal of Energy Chemistry, 2023, 81, 93-100

2023

Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts

Liu, J.-C.; Xiao, H.; Zhao, X.-K.; Zhang, N.-N.; Liu, Y.; Xing, D.-H.; Yu, X.; Hu, H.-S.; Li, J.*

CCS Chemistry, 2023, 5 (1), 152-163

2023

Controllable Conversion of Platinum Nanoparticles to Single Atoms in Pt/CeO2 by Laser Ablation for Efficient CO Oxidation

Fu, N; Liang, X.; Wang, X.; Gan, T.; Ye, C.; Li, Z.*, Liu, J.-C.*; Li Y.*

J. Am. Chem. Soc., 2023, 145 (17), 9540-9547

2023

2022

Atomic replacement of PtNi nanoalloys within Zn-ZIF-8 for the fabrication of multi-site CO2 reduction electrocatalyst

Wang, X.#; Fu, N.#; Liu, J.-C.#; Yu, K.#; Li, Z.*; Li, Y.*

J. Am. Chem. Soc., 2022, 144 (50), 23223-23229

2022

Metal-Affinity of Support Dictates Sintering of Gold Catalysts

Liu, J.-C.#; Luo, L.#; Xiao, H.; Zhu, J.; He, Y.*; Li, J.*

J. Am. Chem. Soc., 2022, 144, 45, 20601–20609

2022

Releasing the limited catalytic activity of CeO2-supported noble metal catalysts via UV-induced deep dechlorination

Yan, H.#; Qin, X.#; Liu, J.-C.#; Cai, L.; Xu, P.; Song, J.-J.; Ma, C.; Wang, W.-W.; Jin, Z.; Jia, C.-J.*

J. Catal., 2022, 413, 703-712

2022

Strain engineering in single-atom catalysts: GaPS4 for bifunctional oxygen reduction and evolution

Liu, X.; Liu, T.; Xiao, W.; Wang, W.*; Zhang, Y.; Wang, G.; Luo, Z.; Liu, J.-C.*

Inorg. Chem. Front., 2022, 9 (16), 4272-4280

2022

Few-Atom Pt Ensembles Enable Efficient Catalytic Cyclohexane Dehydrogenation for Hydrogen Production

Deng, Y.#; Guo, Y.#; Jia, Z.#; Liu, J.-C.#; Guo, J.; Cai, X.; Dong, C.; Wang, M.; Li, C.; Diao, J.; Jiang, Z.; Xie, J.; Wang, N.; Xiao, H.; Xu, B.; Zhang, H.; Liu, H.*; Li, J.*; Ma, D.*

J. Am. Chem. Soc., 2022, 144 (8), 3535-3542

2022

2016-2021

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

Wang, V.*; Xu, N.; Liu, J.-C.; Tang, G.; Geng W.-T.

Comput. Phys. Commun., 2021, 267, 108033

2021

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy

Liu, J.-C.; Xiao, H.*; Li, J.*

J. Am. Chem. Soc., 2020, 142 (7), 3375-3383

2020

Molecular nitrogen promotes catalytic hydrodeoxygenation

Duan, H.#; Liu, J.-C.#; Xu, M.#; Zhao, Y.; Ma, X.-L.; Dong, J.; Zheng, X.; Zheng, J.; Allen, C. S.; Danaie, M.; Peng, Y.-K.; Issariyakul, T.; Chen, D.; Kirkland, A. I.; Buffet, J.-C.; Li, J.*; Tsang, S. C. E.*; O'Hare, D.*

Nat. Catal., 2019, 2 (12), 1078-1087

2019

Non defect-stabilized thermally stable single-atom catalyst

Lang, R.#; Xi, W.#; Liu, J.-C.#; ....Qiao, B.*, Li, J.*, Zhang, T.*

Nat. Commun., 2019, 10 (1), 234

2019

Theoretical understanding of the stability of single-atom catalysts

Liu, J.-C.; Tang, Y.; Wang, Y.-G.; Zhang, T.; Li, J.*

Natl. Sci. Rev., 2018, 5 (5), 638-641

2018

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism

Liu, J.-C.; Ma, X.-L.; Li, Y.; Wang, Y.-G.; Xiao, H.; Li, J.*

Nat. Commun., 2018, 9 (1), 1610

2018

Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition

He, Y.#; Liu, J.-C.#; Luo, L.#; Wang, Y.-G.; Zhu, J.; Du, Y.; Li, J.*; Mao, S. X.*; Wang, C.*

Proc. Natl. Acad. Sci. U.S.A., 2018, 115 (30), 7700-7705

2018

Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria

Liu, J.-C.; Wang, Y.-G.*; Li, J.*

J. Am. Chem. Soc., 2017, 139 (17), 6190-6199

2017

Mechanistic Insights into Propene Epoxidation with O2–H2O Mixture on Au7/α-Al2O3: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations

Liu, J.-C.; Tang, Y.; Chang, C.-R.*; Wang, Y.-G.*; Li, J.*

ACS Catal., 2016, 6 (4), 2525-2535

2016

For a complete list of publications, please visit our profiles on:

Google Scholar ResearchGate

Patents

Intellectual property and technology innovations

Patent information will be updated soon.

Theses & Dissertations

Graduate research from our group members

Thesis information will be updated soon.