Kunran Yang
Chemical & Biomolecular Engr
https://orcid.org/0000-0002-7777-5547
Density functional theory, Microkinetics, Catalysis, ab initio molecular dynamics, Machine learning, High-throughput screening, Chemical looping
Kunran Yang earned PhD degree in Physical Chemistry from ShanghaiTech University in 2021, and he is now a postdoc in North Carolina State University. He has published 11 papers and over 250 citations until Jan 2023. He also served as reviewers for several 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 (10)
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
Sources: Web Of Science, ORCID
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
2021 journal article
Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces
Faraday Discussions, 229, 50–61.
Source: ORCID
Added: May 26, 2022
2021 journal article
Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation
Nature Communications.
www.nature.com (publisher PDF)
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.
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.
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.
Source: ORCID
Added: May 26, 2022
2016 journal article
Soluble organic nanotubes for catalytic systems
Nanotechnology, 27(11), 115603. http://stacks.iop.org/0957-4484/27/i=11/a=115603
Source: ORCID
Added: May 26, 2022
Employment
2021 - present
North Carolina State University Raleigh, North Carolina, US
Research Postdoctoral Scholar
Department of Chemical and Biomolecular Enigneering
Education
2016 - 2021
ShanghaiTech University Shanghai, CN
PhD
2012 - 2016
East China Normal University Shanghai, Shanghai, CN
B.S.
College of chemistry and molecular engineering
