Prof Lyudmila Moskaleva
Associate Professor
Department Chemistry
Internal Box 48
Chemistry Building 204

Short CV

Dr. Lyudmila Moskaleva joined the Department of Chemistry as an associate professor in February 2019. From 2009 to 2018 she was a senior research associate at Universität Bremen, Germany, and since 2013 also a project leader in the transregio research unit NAGOCAT funded by the German Research Foundation (DFG) devoted to a comprehensive study of nanoporous gold as a catalyst. Currently, DFG is funding her research project “Computational modelling of methanol oxidation on nanoporous gold” (since 2015). More details, including past projects, can be found at GEPRIS.

Dr. Moskaleva received her PhD in Physical Chemistry in 2001 from Emory University, USA, and her MS in Chemistry in 1997 from the Higher Chemical College of the Russian Academy of Sciences, Moscow, Russia. Her dissertation focused on the mechanistic aspects of certain elementary chemical reactions that play a role in pollutant formation, in particular, nitrogen oxides (NOx) and soot. During her postdoctoral stay at TU München, Germany, in 2002-2006 Dr. Moskaleva applied electronic structure calculations to environmental chemistry of actinides, adsorption of small metal clusters on oxide surfaces and to heterogeneous catalytic reactions relevant to reforming of hydrocarbon fuels.

The group of Dr. Moskaleva investigates surface reactivity of solids at the atomic level using first-principles quantum-chemical methods, molecular dynamics, statistical theory, microkinetic modelling, and thermodynamics. Currently, her group works on the topics related to heterogeneous catalysis and electrocatalysis.


Publications (Short List)

Representative publications:

1.  Dononelli, W., Tomaschun, G., Klüner, T., Moskaleva, L.V.: Understanding oxygen activation on nanoporous gold, ACS Catal. (2019) 9, 5204-5216.

2.  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.

3.  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.

4. 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.

5. 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.

6.  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.

7. 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.

8.  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.

9.  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.

10. 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.


Area(s) of Interest

  • 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

Courses Presented

CHEM1623 (1st year BSc Physical Chemistry)

CHEM1661 (1st year BSc Analytical Chemistry Labs)

CHEM6808 Honours research project


Community Service

Dr. Moskaleva reviews for leading international journals and serves as an Editorial Board Member for Scientific Reports, an open-access scientific mega journal of Nature Publishing Group. She was recognized as an outstanding reviewer for Applied Surface Science in 2017 and is a graduate of ACS Reviewer Lab 2019. She frequently performs grant evaluation for the funding agency DFG.

Service Learning


Elfrieda van den Berg (Marketing Manager)
T: +27 51 401 2531

Dilahlwane Mohono (Faculty Officer)
T: +27 58 718 5284

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