Research interests
Computational chemistry, electrocatalysis, energy materials, sustainable fuels, optical materials, and AI for chemistry.
Atomic-Scale Catalysis and Energy Systems Lab
ACES Lab
ACES Lab is led by Dr. Xue Yong at the University of Liverpool and develops computational chemistry methods for catalysis, energy materials, and sustainable fuels. The group combines first-principles modelling, atomistic simulation, and interpretable machine learning to understand and design electrocatalysts, energy-conversion materials, sustainable aviation fuels, and functional molecular materials.
About
Research profile
ACES Lab focuses on computational chemistry and materials modelling across catalysis, energy conversion, molecular materials, and sustainable fuels. We use density functional theory, ab initio molecular dynamics, and data-driven approaches to understand dynamic interfaces, reaction pathways, and structure-property relationships in functional materials.
Current themes include electrocatalytic ammonia synthesis, oxygen evolution and reduction, sustainable aviation fuel design, carbon-dot photophysics, transport materials, and machine-learning-assisted catalyst discovery. The lab builds interpretable, mechanism-led frameworks that connect atomistic insight with experimentally useful design principles.
Methods
DFT, AIMD, electronic-structure calculations, atomistic modelling, interpretable machine learning, and materials screening.
Academic focus
Mechanism-led design of catalysts and functional materials for energy, sustainability, and molecular engineering.
Appointments
Academic appointments and training
Academic appointments
- Lecturer in Computational Chemistry, University of Liverpool, 2024-present
- Leverhulme Early Career Fellow, University of Liverpool, 2024-2026
- Leverhulme Early Career Fellow, University of Sheffield, 2021-2024
- NSERC Postdoctoral Fellow, University of Calgary, 2019-2021
- Scientist I, Institute of High Performance Computing, A*STAR, Singapore, 2016-2019
Education
- PhD in Physics and Engineering Physics, University of Saskatchewan, 2012-2017
- MSc in Physical Chemistry, Northeast Normal University, 2009-2012
- BSc in Chemistry, Northeast Normal University, 2005-2009
Grants and fellowships
- Leverhulme Early Career Fellowship, PI, 2023-2026
- EPSRC Supergen Hub Smart Catalysts for Smart Grids, PI, 2026-2027
- UKRI HPC access for catalyst design, PI, 2024-2025
- University of Liverpool-Taiwan dual PhD studentship, PI, 2026-2030
- University of Sheffield PhD Studentship on sustainable aviation fuel datasets, PI, 2023-2027
Teaching
- ELEC191 Mathematics A for Electrical Engineers, University of Liverpool
- Computational Chemistry Laboratory, University of Sheffield
- Mathematics for Chemists, University of Sheffield
Service
Professional service
Academic leadership
- XJTLU PGR Director
Professional roles
- Member, CCP9 Working Group
- ECR Board Member, Nano Letters
- Committee Member, RSC Energy Sector
- Committee Member, RSC British Carbon Group
- Committee Member, RSC Liverpool Local Section
Publications
Selected publications
Selected papers are listed below. The bibliography source file is also available as
`Publications.fixed.bib`.
- Xue Yong, Thiba Nagaraja, Rajavel Krishnamoorthy, Ana Guanes, Suprem R. Das, Natalia Martsinovich. Theoretical and experimental studies of molecular interactions between engineered graphene and phosphate ions for graphene-based phosphate sensing. ACS Applied Nano Materials, 2023.
- Dafeng Zhang, Mengnan Li, Xue Yong*, Haoqiang Song, Geoffrey I. N. Waterhouse, Yunfei Yi, Bingjie Xue, Dongliang Zhang, Baozhong Liu, Siyu Lu. Construction of Zn-doped RuO2 nanowires for efficient and stable water oxidation in acidic media. Nature Communications, 2023.
- Jingkun Yu, Xue Yong*, Siyu Lu. p-d orbital hybridization engineered single-atom catalyst for electrocatalytic ammonia synthesis. Energy & Environmental Materials, 2024.
- Han Wu, Jiangwei Chang, Jingkun Yu, Siyang Wang, Zhiang Hu, Geoffrey I. N. Waterhouse, Xue Yong, Zhiyong Tang, Junbiao Chang, Siyu Lu. Atomically engineered interfaces inducing bridging oxygen-mediated deprotonation for enhanced oxygen evolution in acidic conditions. Nature Communications, 2024.
- Jingkun Yu, Xue Yong*, Hanyu Liu, Siyu Lu. Prediction of enhanced superconductivity in cyclo-H12Bi/Pb involving a resonant hydrogen structure. Physical Review B, 2024.
- Haoqiang Song, Xue Yong, Geoffrey I. N. Waterhouse, Jingkun Yu, Hao Wang, Jinmeng Cai, Zhiyong Tang, Bai Yang, Jiangwei Chang, Siyu Lu. RuO2-CeO2 lattice matching strategy enables robust water oxidation electrocatalysis in acidic media via two distinct oxygen evolution mechanisms. ACS Catalysis, 2024.
- Xuchu Yuan, Jintao Sun, Yichen Ma, Yaolin Wang, Bowen Liu, Yuxiang Cai, Xue Yong, Xin Tu. A kinetic study of nonthermal plasma pyrolysis of methane: insights into hydrogen and carbon material production. Chemical Engineering Journal, 2024.
- Charlie Adams, Ehsan Alborzi, Xue Yong, Simon Blakey, Anthony J. H. M. Meijer, Mohamed Pourkashanian. Experimental and quantum chemical investigation into the nature of jet fuel deposition on surfaces. Fuel, 2024.
- Ehsan Alborzi, Xue Yong, Morteza Roostaeinia, Detlev C. Mielczarek, Irina S. Flyagina, Simon G. Blakey, Mohamed Pourkashanian. Effect of Zeolite 3.7 A coated monoliths on improvement of aviation fuel thermal oxidative stability. Fuel, 2024.
- Syarir Akram Bin Jamaluddin, Xue Yong*, Ehsan Alborzi, Gary Dunderdale, Mohamed Pourkashanian. Constructing a novel dataset for permittivity and density of hydrocarbon classes in the range of aviation fuels via molecular dynamic simulations and experiments. Fuel, 2026.
Projects
Current and emerging directions
Electrocatalysis and electrochemical conversion
First-principles and mechanism-led studies of oxygen evolution, oxygen reduction, nitrate-to-ammonia conversion, and related catalytic interfaces for sustainable chemical transformation.
Machine-learning-assisted materials discovery
Building interpretable and physics-informed machine-learning workflows for catalyst design, materials screening, and property prediction in chemistry and energy applications.
Sustainable aviation fuel design
Modelling molecular properties, thermal oxidative stability, and data-driven descriptors for next-generation aviation fuels and low-carbon fuel systems.
Optical and transport functional materials
Understanding carbon dots, luminescent materials, superconducting systems, and transport materials through atomistic simulations and structure-property analysis.
Team
Team
PhD Students
- Shuai Liu (from February 2025)
- Weiwei Xu (from October 2025)
- Lewis Parker (from October 2025)
- Han Meng (from October 2025)
Postdoctoral Researcher
- Jingbo Wang (from November 2025)
Research Areas
ACES Lab works across computational chemistry, electrocatalysis, sustainable fuels, and machine-learning-assisted materials discovery.
News
Recent updates
NSERC Alliance travel grant awarded for carbon dots and critical minerals research
On March 23, 2026, Dr. Xue Yong and collaborator Dr. Kang from Lakehead University were awarded an NSERC Alliance travel grant to support collaborative research on carbon dots for critical minerals.
UKAEA Fusion Internship award
On March 18, 2026, Dr. Yong was awarded a UKAEA Fusion Internship.
New funding and dataset development in sustainable fuels
Ongoing work includes EPSRC Supergen activity, dual-PhD studentship development, and data-driven molecular-property modelling for aviation fuels.
High-impact publications across catalysis and superconducting materials
Recent outputs span Nature Communications, ACS Catalysis, Chinese Journal of Chemistry, JACS Au, and Chemical Engineering Journal.
Research outputs across catalysis, sensing, and energy materials
Publications included work in Nature Communications, JACS, ACS Catalysis, Fuel, ACS Applied Nano Materials, and Physical Review B.
Academic leadership and service
Teaching in Liverpool, supervising students and researchers, and contributing to professional communities including the RSC and related research networks.
Contact
Get in touch
Dr. Xue Yong
Lecturer in Computational Chemistry
University of Liverpool