Lyudmila Moskaleva is a Full Professor in the Department of Chemistry at the University of the Free State, South Africa. Her research centers on computational modelling of catalytic processes on gold and oxide surfaces, supported by competitive funding from the German Research Foundation (DFG) and the National Research Foundation (NRF). She currently serves as a Working Group co-leader in the European COST Action CA21101 “COSY”.

From 2009 to 2018, she was a Senior Research Associate at Universität Bremen, Germany, and from 2013 a project leader in the DFG-funded Transregio research unit NAGOCAT (FOR 2213), dedicated to the comprehensive investigation of nanoporous gold as a catalyst. 

She received her PhD in Physical Chemistry from Emory University, USA (2001), and her MSc in Chemistry from the Higher Chemical College of the Russian Academy of Sciences, Moscow (1997). Her research group investigates atomic-scale surface reactivity using first-principles electronic structure methods, ab initio molecular dynamics, statistical rate theory, and microkinetic modelling, with emphasis on heterogeneous catalysis and electrocatalysis. See her full CV and Research Statement for more information.

ORCID ID:0000-0003-0168-7126

Google Scholar: https://scholar.google.ca/citations?user=2b3wubQAAAAJ&hl=en

ResearchGate: https://www.researchgate.net/profile/Lyudmila_Moskaleva

Web of Science: https://www.webofscience.com/wos/author/record/D-1889-2012

SCOPUS AU-ID: 7003487878

Representative publications:

1. Eltayeb, S., Carroll, L.L., Dippel, L., Mostaghimi, M., Riedel, W., Moskaleva, L.V., Risse, T.: 
Partial Oxidation of Methanol on Gold: How Selectivity Is Steered by Low-Coordinated Sites, ACS Catal. (2024) 14, 7901-7906. DOI: 10.1021/acscatal.3c04578

2. Li, Y., Li, S., Bäumer, M., Ivanova-Shor, E.A., Moskaleva, L.V.:
What changes on the inverse catalyst? Insights from CO oxidation on Au-supported ceria nanoparticles using Ab initio molecular dynamics, ACS Catal. (2020) 10, 3164-3174. DOI: 10.1021/acscatal.9b05175

3.  Dononelli, W., Tomaschun, G., Klüner, T., Moskaleva, L.V.:
Understanding oxygen activation on nanoporous gold, ACS Catal. (2019) 9, 5204-5216. DOI: 10.1021/acscatal.9b00682

4.  Tomaschun, G., Dononelli, W., Li, Y., Bäumer, M., Klüner, T., Moskaleva, L.V.:
Methanol oxidation on the Au (3 1 0) surface: A theoretical study, J. Catal. (2018) 364, 216-227. DOI: 10.1016/j.jcat.2018.05.020

5.  Zhuang, Z., Li, Y., Li, Z., Lv, F., Lang, Z., Zhao, K., Zhou, L., Moskaleva, L., Guo, S., Mai, L.:
MoB/g-C₃N₄ Interface materials as a Schottky catalyst to boost hydrogen evolution, Angew. Chem. Int. Ed. (2018) 103, 505-509. DOI: 10.1002/anie.201708748

6. Li, Y., Dononelli, W., Moreira, R., Risse, T., Bäumer, M., Klüner, T., Moskaleva, L.V.:
Oxygen-driven surface evolution of nanoporous gold: Insights from ab initio molecular dynamics and auger electron spectroscopy, J. Phys. Chem. C (2017) 122, 5349-5357. DOI: 10.1021/acs.jpcc.7b08873

7. Moskaleva, L.V.:
Theoretical mechanistic insights into propylene epoxidation on Au-based catalysts: surface O versus OOH as oxidizing agents, Catal. Today (2016) 278, 45-55. DOI: 10.1016/j.cattod.2016.05.034

8.  Moskaleva, L.V., Chiu, C.-C., Genest, A., Rösch, N.:
Transformations of organic molecules over metal surfaces. Insights from computational catalysis, Chem. Rec. (2016) 5, 2388-2404. DOI: 10.1002/tcr.201600048

9. Moskaleva, L.V., Weiss, T., Klüner, T., Bäumer, M.:
Chemisorbed oxygen on the Au(321) surface alloyed with silver: A first-principles investigation, J. Phys. Chem. C (2015) 119, 9215-9226. DOI: 10.1021/jp511884k

10.  Aleksandrov, H.A., Moskaleva, L.V., Zhao, Z.-J., Basaran, D., Chen, Z.-X., Mei, D., Rösch, N.:
Ethylene conversion to ethylidyne on Pd(111) and Pt(111): A first-principles-based kinetic Monte Carlo study, J. Catal. (2012) 285, 187-195. DOI: 10.1016/j.jcat.2011.09.035

11.  Moskaleva, L.V., Röhe, S., Wittstock, A., Zielasek, V., Klüner, T., Neyman, K.M., Bäumer, M.:
Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold, Phys. Chem. Chem. Phys. (2011) 13, 4529-4539. DOI: 10.1039/C0CP02372H

12. Moskaleva, L.V., Lin, M.C.:
The spin-conserved reaction CH + N₂ -> H + NCN: A major pathway to prompt NO studied by quantum/statistical theory calculations and kinetic modeling of rate constant. Proc. Combust. Inst. (2000) 28, 2393-2401. DOI: 10.1016/S0082-0784(00)80652-9

• Computational studies of electronic structure and reactivity of solid surfaces
• Nanostructured materials
• Nanoalloys
• Nanoporous gold
• Rare earths oxides
• Heterogeneous catalysis, electrocatalysis
• Reaction kinetics and thermodynamics

• Nanostructured materials
• Computational chemistry and computational catalysis
• DFT
• Ab initio Molecular Dynamics
• Heterogeneous catalysis, electrocatalysis
• Reaction kinetics and thermodynamics

CHEM1623 (1st year BSc Physical Chemistry)

CHEM1661 (1st year BSc Analytical Chemistry Labs)

CHEM2613 (2nd year BSc Physical Chemistry)

CHEB6808 (Honours Physical Chemistry)

CHEM6808 (Honours Research Project)