Kunran Yang

https://orcid.org/0000-0002-7777-5547

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 15 papers 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: March 2nd, 2024 05:07

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.

By: R. Cai n, H. Bektas n, X. Wang n, K. McClintock n, L. Teague n, K. Yang n, F. Li n

co-author countries: United States of America 🇺🇸
author keywords: energy storage; high-throughput screening; mixed oxides; perovskites; redox
Sources: Web Of Science, 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.

By: X. Pu*, K. Yang*, Z. Pan*, C. Song*, Y. Lai*, R. Li*, Z. Xu*, Z. Chen*, Y. Cao*

co-author countries: China 🇨🇳 Hong Kong 🇭🇰
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).

By: C. Ruan n, R. Akutsu n, K. Yang n, N. Zayan n, J. Dou n, J. Liu n, A. Bose n, L. Brody n, H. Lamb n, F. Li n

co-author countries: Japan 🇯🇵 United States of America 🇺🇸
Sources: Web Of Science, 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.

By: X. Yuan*, K. Yang n, C. Grazon*, C. Wang*, L. Vallan*, J. Isasa*, P. Resende*, F. Li n ...

co-author countries: Switzerland 🇨🇭 France 🇫🇷 United States of America 🇺🇸
author keywords: Aggregation; Hydrogen Production; Intramolecular Packing; Photocatalysis; Thiophene
Sources: Web Of Science, ORCID
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.

By: J. Dou n, J. Funderburg n, K. Yang n, J. Liu n, D. Chacko n, K. Zhang*, A. Harvey*, V. Haribal*, S. Zhou, F. Li n

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
author keywords: oxidative dehydrogenation; CO 2 conversion; stability enhancement; propylene; dehydrogenation
Sources: ORCID, Web Of Science
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.

By: K. Yang*, J. Liu* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang*, J. Liu* & B. Yang*

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.

By: K. Yang* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang* & 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.

By: K. Yang* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang* & B. Yang*

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.

By: K. Yang*, J. Zaffran* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang*, J. Zaffran* & B. Yang*

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).

co-author countries: China 🇨🇳 Singapore 🇸🇬 United States of America 🇺🇸
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.

By: K. Yang*, J. Liu* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang*, J. Liu* & B. Yang*

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.

By: K. Yang*, J. Zaffran* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang*, J. Zaffran* & B. Yang*

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.

co-author countries: China 🇨🇳
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.

By: K. Yang* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang* & 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.

By: K. Yang* & B. Yang*

co-author countries: China 🇨🇳

Contributors: K. Yang* & B. Yang*

Source: ORCID
Added: May 26, 2022

2016 journal article

Soluble organic nanotubes for catalytic systems

Nanotechnology, 27(11).

By: L. Xiong*, K. Yang*, H. Zhang*, X. Liao* & K. Huang*

co-author countries: China 🇨🇳

Contributors: L. Xiong*, K. Yang*, H. Zhang*, X. Liao* & K. Huang*

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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