Professor Peijun Hu, Elected Member of Royal Irish Academy
BSc (East China Univ. of Sci. and Tech.), 1982
MSc (East China Univ. of Sci. and Tech.), 1985
PhD (University of Cambridge), 1993
Chair of Physical and Theoretical Chemistry
Tel: + 44 (0) 28 9097 4259
Fax: + 44 (0) 28 9097 6524
My research interests are mainly in two areas: catalysis and molecular biology. The objectives of our work are to provide insight into chemical processes in catalysis and biology at an atomic level. The main technique we use is the state-of-the-art density functional theory simulation.
It is well known that catalysis plays a very important role in a wide range of scientific and technological problems and it has been estimated that 20-30% of GNP is generated through catalytic processes. To truly understand catalysis, the following two points are absolutely necessary: (i) atomic resolution; and (ii) electronic structures. In particular, it is virtually impossible to provide an insight into catalysis without an understanding of the electronic structures of catalysts. We have carried out DFT calculations to study a variety of catalytic reactions and have obtained insight into some fundamental issues in catalysis, such as reactivity of metal surfaces and reaction pathways, as well as some specific systems, e.g. Au/Oxides. An example is shown below.
We have extended DFT calculations for processes in biology. Specific subjects we are interested currently included DNA replication, ATP related reactions and some processes in stem cells. An example of our work in biology is shown below.