Staff
- Academic Staff
- Dr M.N. Ahmad
- Professor S.J. Allen
- Professor S.E.J. Bell
- Professor D.R. Boyd
- Professor R. Burch OBE
- Dr M.J. Cook
- Professor A.P. de Silva
- Dr A.P. Doherty
- Dr N.C. Fletcher
- Dr A. Goguet
- Dr W. P.D.Goldring
- Professor K.J. Hale
- Professor C. Hardacre
- Dr J.D. Holbrey
- Professor P. Hu
- Dr M. Huang
- Dr. J. Jacquemin
- Professor S.L. James
- Dr M.C. Lagunas
- Dr I.C. Lane
- Dr W.F. Lin
- Professor T.R.A. Magee
- Dr P. Manesiotis
- Dr C. Mangwandi
- Professor J. Mann
- Dr H.G. Manyar
- Dr A.C. Marr
- Dr P.C. Marr
- Professor J.J. McGarvey
- Professor A. Mills
- Dr M.J. Muldoon
- Dr P. Nockemann
- Professor E.V. Rebrov
- Professor D.W. Rooney
- Professor K.R. Seddon
- Dr G.N. Sheldrake
- Dr P.J. Stevenson
- Dr K. Tchabanenko
- Dr J. Thompson
- Dr J.S. Vyle
- Professor G.M. Walker
- Dr P.J. Walsh
- All Staff
Professor Peijun Hu
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
E-mail: p.hu@qub.ac.uk
Research Keywords
CatalysisDensity Functional Theory
Computer simulations
Molecular Biology
Research
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.
Catalysis
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.
Figure 1. From our DFT calculations, we found that there is a relationship between the reactant valency of and the reaction transition state structure. For example, mono-valent reactants prefer to go to top sites to form the transition state and C atoms always stay on hollow sites to react with their fellow reactants. The rules are generally followed for reactions on surfaces.
Molecular Biology
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.
Figure 2. Low energy catalytic cycles for H2 metabolism calculated using DFT on the active center (2Fe subunit cluster) of Fe-only hydrogenases.
