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 400 citations. He also served as reviewers for over 20 reputable journals including Materials Horizons (IF: 15.7), 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.

Works (17)

Updated: June 1st, 2024 05:08

2024 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*

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
Source: ORCID
Added: February 1, 2024

2024 journal article

Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions

JOURNAL OF CATALYSIS, 432.

By: C. Ruan n, K. Yang n, C. Beckett n, W. Martin n, E. Walter*, W. Hu*, J. Liu n, N. Zayan n ...

author keywords: Nitroarenes; H 2 O splitting; In -situ hydrogenation; Renewable energy storage
Sources: Web Of Science, NC State University Libraries
Added: April 29, 2024

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

author keywords: energy storage; high-throughput screening; mixed oxides; perovskites; redox
Sources: Web Of Science, NC State University Libraries, ORCID
Added: March 23, 2023

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

UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
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.

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

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.

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

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.

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

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*

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*

Contributors: K. Yang* & 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.

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

Contributors: K. Yang*, 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.

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

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*

Contributors: K. Yang*, 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.

By: K. Yang* & B. Yang*

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*

Contributors: K. Yang* & 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).

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

Contributors: L. Xiong*, K. Yang*, 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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