High-throughput screening, Density functional theory, Chemical looping, CO2 capture and utilization, Machine learning, Microkinetics, Computational Catalysis, ab initio molecular dynamics
Kunran Yang earned PhD degree in Physical Chemistry from University of Chinese Academy of Sciences (also studied in ShanghaiTech University) in 2021, and he is now a postdoc in North Carolina State University. He has published 18 papers (12 first/co-first authored) and over 400 citations. His works are published on Energy & Environmental Science, Nature Communications, Angewandte Chemie, ACS Catalysis, Journal of Catalysis, Carbon Energy etc. He also served as reviewers for over 20 reputable journals including Materials Horizons (IF: 15.7), JMCA (IF: 10.7), JMCC (IF: 8.1), Catal. Sci. Technol. and ChemComm etc. Dr. Yang specializes in material and catalyst design inspired by first-principles calculations and machine learning. His research interest includes i) identifying thermo/electro catalytic reaction mechanisms by first-principle techniques, ii) realistic surface strcuture and reaction kinetics, iii) surface structure modeling at complex conditions (e.g. solid-liquid interface and electrochemical conditions), iv) material design by thermodynamic calculations, high-throughput screening and machine learning applied in catalysis etc.
2024 journal article
High-throughput design of complex oxides as isothermal, redox-activated CO2 sorbents for green hydrogen generation
Energy & Environmental Science.
2024 journal article
Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions
JOURNAL OF CATALYSIS, 432.
2024 journal article
Ultra-pure hydrogen from chemical looping preferential oxidation of CO over a Cu-O-Ce based dual function material
CHEMICAL ENGINEERING JOURNAL, 495.
2023 article
Accelerated Perovskite Oxide Development for Thermochemical Energy Storage by a High-Throughput Combinatorial Approach
Cai, R., Bektas, H., Wang, X., McClintock, K., Teague, L., Yang, K., & Li, F. (2023, March 22). ADVANCED ENERGY MATERIALS, Vol. 3.
2023 journal article
Extending the solid solution range of sodium ferric pyrophosphate: Off‐stoichiometric Na3Fe2.5(P2O7)2 as a novel cathode for sodium‐ion batteries
Carbon Energy.
2023 journal article
Hydrogenation of bio-oil-derived oxygenates at ambient conditions via a two-step redox cycle
CELL REPORTS PHYSICAL SCIENCE, 4(7).
2023 article
Tuning the Aggregates of Thiophene-based Trimers by Methyl Side-chain Engineering for Photocatalytic Hydrogen Evolution
Yuan, X., Yang, K., Grazon, C., Wang, C., Vallan, L., Isasa, J.-D., … Li, J. (2023, December 1). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol. 12.
2022 article
CexZr1-xO(2)-Supported CrOx Catalysts for CO2-Assisted Oxidative Dehydrogenation of Propane -Probing the Active Sites and Strategies for Enhanced Stability
Dou, J., Funderburg, J., Yang, K., Liu, J., Chacko, D., Zhang, K., … Li, F. (2022, December 13). ACS CATALYSIS, Vol. 12.
2022 journal article
Electrocatalytic oxidation of ammonia on Pt: Mechanistic insights into the formation of N2 in alkaline media
Journal of Catalysis, 405, 626–633.
2022 journal article
Identifying the reaction network complexity and structure sensitivity of selective catalytic oxidation of ammonia over Ag surfaces
Applied Surface Science, 584, 152584.
Contributors: & B. Yang * *
2021 journal article
Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces
Faraday Discussions, 229, 50–61.
Contributors: & B. Yang * *
2021 journal article
Erratum: Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor (Phys. Chem. Chem. Phys. (2020) 22 (890-895) DOI: 10.1039/C9CP04885E)
Physical Chemistry Chemical Physics, 23(7), 4454.
Contributors: , J. Zaffran * & B. Yang * *
2021 journal article
Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation
Nature Communications, 12(1).
2021 journal article
Mechanism and Active Species in NH3 Dehydrogenation under an Electrochemical Environment: An Ab Initio Molecular Dynamics Study
ACS Catalysis, 11(7), 4310–4318.
2019 journal article
BiVO4 nanocrystals with controllable oxygen vacancies induced by Zn-doping coupled with graphene quantum dots for enhanced photoelectrochemical water splitting
Chemical Engineering Journal, 372, 399–407.
2019 journal article
Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor
Physical Chemistry Chemical Physics, 22(2), 890–895.
Contributors: , J. Zaffran * & B. Yang * *
2018 journal article
Identification of the Active and Selective Sites over a Single Pt Atom-Alloyed Cu Catalyst for the Hydrogenation of 1,3-Butadiene: A Combined DFT and Microkinetic Modeling Study
The Journal of Physical Chemistry C, 122(20), 10883–10891.
Contributors: & B. Yang * *
2017 journal article
Surface restructuring of Cu-based single-atom alloy catalysts under reaction conditions: the essential role of adsorbates
Physical Chemistry Chemical Physics, 19(27), 18010–18017.
Contributors: & B. Yang * *
2016 journal article
Soluble organic nanotubes for catalytic systems
Nanotechnology, 27(11).
Contributors: L. Xiong *, * , H. Zhang *, X. Liao * & K. Huang *
Updated: April 14th, 2023 17:36
2021 - present
Updated: April 14th, 2023 17:41
2016 - 2021
2016 - 2021
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