The Interfaces (IF) group conducted both in-depth scientific research and industrial problem solving. We have a wide range of research capabilities in computational and material chemistry, from surface adsorption to interfacial properties, reaction mechanism, as well as catalyst design. With a focus on catalysis, corrosion & coating and consumer care research, IF group is positioned to support chemistry-related industries as the new product is developed.

Our key mission is to help solve critical problems in chemistry-related industries (chemical, maritime and consumer care) through our technical expertise.

The catalysis research is focused on renewable energy, pharmaceutical products and biomass-derived chemical products. We have strong expertise in studying surface reaction process. Our catalysis research is generally dealing with applied catalysis problems in collaborations with experimentalists as well as industrial partners. We also host the Catalysis Modelling Group led by Prof. Notker Rösch. More information can be found at their website:

Consumer Care
The consumer care research in MSE currently focuses on topics such as molecular assembly, polymers, anti-microbial molecules and surfactants. We are using molecular modelling techniques to improve fundamental understanding of the chemical, structural, and binding properties of materials, to investigate the structure-property relationships of molecules, and to gain mechanistic understanding of molecular processes. These understanding will aid in the design and development of better products for the consumer care industry.

Furthermore, we have also developed a simple hair surface model to investigate the detailed structure of the hair surface. The hair surface model can be used as a platform to study the interactions of molecules with the hair surface. This would be important in the design of new active molecules for shampoo and conditioner applications.

Figure 1: Simplified model of fatty acids on hair surface (From Langmuir, 2012, 28, 13008-13017. DOI: 10.1021/la302161x)

Corrosion and Coating Under high temperature or a marine environment, corrosion of structural materials is inevitable. Control of the corrosion can avoid structural failures or reduce the costs of major renewals during the economic life of the vessels. Through the use of first principles and thermodynamic modeling, we can understand the corrosion mechanism and provide guidelines for materials selection for a coating to protect against corrosion. Some of our experience includes corrosion study of copper wire bonding under humid environment, erosion and spallation resistance materials study for thermal barrier coating and abradable coating materials design for high temperature applications.
Selected Publications
  • Jia Zhang, Ziyi Zhong, X.-M. Cao, P. Hu, Michael B. Sullivan, and Luwei Chen. Ethanol Steam Reforming on Rh Catalysts: Theoretical and Experimental Understanding ACS Catal. 2014, 4, 448-456. DOI: 10.1021/cs400725k
  • Jiong Lu, Pei Shan Emmeline Yeo, Yi Zheng, Hai Xu, Chee Kwan Gan, Michael B. Sullivan, A.H. Castro Neto, and Kian Ping Loh Step Flow Versus Mosaic Film Growth in Hexagonal Boron Nitride J. Am. Chem. Soc., 2013,135, 2368-2373. DOI: 10.1021/ja3117735
  • Cheng-chau Chiu, Alexander Genest, Notker Rösch Decomposition of Ethanol Over Ru(0001): A DFT Study Top. Catal., 2013, 56, 874-884. DOI: 10.1007/s11244-013-0051-0
  • Hongmei Jin, Zheng Zhang, Yanguang Nie, Yingzhi Zeng, Lu Shen, Michael B Sullivan, Shi Jie Wang Interfacial Structure of Ti2AlN Thin Films on MgO (111) J. Phys. Chem. C, 2013, 117, 16515-16522. DOI: 10.1021/jp406295f
  • Yim, Wai-Leung and Klüner, Thorsten. Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110) Phys. Rev. Lett., 2012, 110, 196101. DOI: 10.1103/PhysRevLett.110.196101
  • Daniel W. Cheong, Freda C. H. Lim, L. Zhang. Insights into the Structure of Covalently-Bound Fatty Acid Monolayers on a Simplified Model of the Hair Epicuticle from Molecular Dynamics Simulations Langmuir, 2012, 28, 13008-13017. DOI: 10.1021/la302161x
  • T.S. Chwee, M.B. Sullivan Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory J. Chem. Phys. 2012, 137, 134703. DOI: 10.1063/1.4755993