Kunran Yang
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 16 papers (11 first/co-first authored) and over 300 citations. He also served as reviewers for over ten reputable journals including Materials Horizons (IF: 15.7), JMCC (IF: 8.1) 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.
Works (16)
Updated: April 4th, 2024 11:47
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.
author keywords: energy storage; high-throughput screening; mixed oxides; perovskites; redox
onlinelibrary.wiley.com (publisher PDF)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science; OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: March 23, 2023
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Source: ORCID
Added: February 1, 2024
2023 journal article
Hydrogenation of bio-oil-derived oxygenates at ambient conditions via a two-step redox cycle
CELL REPORTS PHYSICAL SCIENCE, 4(7).
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 28, 2023
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.
author keywords: Aggregation; Hydrogen Production; Intramolecular Packing; Photocatalysis; Thiophene
Sources: Web Of Science, NC State University Libraries
Added: December 18, 2023
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.
author keywords: oxidative dehydrogenation; CO 2 conversion; stability enhancement; propylene; dehydrogenation
UN Sustainable Development Goal Categories
13. Climate Action
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: December 14, 2022
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.
author keywords: Electrochemical ammonia oxidation; Pt; Ab initio molecular dynamics; Free energy sampling; Alkaline solution
Source: ORCID
Added: May 26, 2022
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 *
Source: ORCID
Added: February 1, 2024
2021 journal article
Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces
Faraday Discussions, 229, 50–61.
Contributors: * & B. Yang *
TL;DR:
This work gives a more comprehensive explanation for the mechanisms of coinage metal catalyzed hydrogenation reactions, and also provides more theoretical insights into the development of new high-performance catalysts for selective hydrogenations reactions.
(via Semantic Scholar)
Source: ORCID
Added: May 26, 2022
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*
TL;DR:
A fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor is shown, and the results are consistent with previous work on this topic.
(via Semantic Scholar)
Source: ORCID
Added: February 1, 2024
2021 journal article
Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation
Nature Communications, 12(1).
TL;DR:
The essential catalytic roles of a nanometer metal/oxide interface constructed by a hybrid Pd/Bi2O3 cluster ensemble, which is fabricated by a facile stepwise photochemical method, are demonstrated.
(via Semantic Scholar)
Source: ORCID
Added: May 26, 2022
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.
author keywords: electrocatalytic ammonia dehydrogenation; mechanism; active species; ab initio molecular dynamics; Pt(100)
Source: ORCID
Added: May 26, 2022
2020 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 *
TL;DR:
A localized geometric descriptor is proposed, based on the pyramidalization angle, to report ORR activity on carbon nanotubes (CNTs), which reflects the local curvature of the surface and the torsion of the π orbital system and enables ready identification of the optimal diameter and the best doping type for the CNT surfaces.
(via Semantic Scholar)
Source: ORCID
Added: May 26, 2022
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.
author keywords: Zn dopant; BiVO4; Oxygen vacancies; GQDs; Water splitting
Source: ORCID
Added: May 26, 2022
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 *
Source: ORCID
Added: May 26, 2022
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 *
TL;DR:
The stabilities and catalytic performances of single-atom alloy (SAA) structures under the reaction conditions of acetylene hydrogenation are thoroughly examined utilizing density functional theory (DFT) calculations, providing new understandings regarding SAA surface structures under reaction conditions and their catalytic reaction performances upon aggregation of the doped metal atoms.
(via Semantic Scholar)
Source: ORCID
Added: May 26, 2022
2016 journal article
Soluble organic nanotubes for catalytic systems
Nanotechnology, 27(11).
Contributors: L. Xiong*, * , H. Zhang *, X. Liao * & K. Huang *
TL;DR:
This paper reports a novel method for constructing a soluble organic nanotube supported catalyst system based on single-molecule templating of core-shell bottlebrush copolymers that showed high catalytic efficiency and site-isolation features.
(via Semantic Scholar)
Source: ORCID
Added: February 1, 2024
Employment
Updated: April 14th, 2023 17:36
2021 - present
North Carolina State University Raleigh, North Carolina, US
Postdoctoral Research Scholar
Department of Chemical and Biomolecular Enigneering
Education
Updated: April 14th, 2023 17:41
2016 - 2021
University of Chinese Academy of Sciences Shanghai, CN
PhD
2016 - 2021
ShanghaiTech University Shanghai, CN
Student
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