Our research is focussed upon the application of first-principles theory and ultra-high-vacuum single-crystal experiments to problems in surface chemistry and catalysis. We make use of fibre-optic low-energy electron diffraction (FO-LEED) to obtain structural information, reflection absorption infra-red spectroscopy (RAIRS) to obtain vibrational information, single-crystal adsorption calorimetry (SCAC) to obtain energetic information, supersonic molecular beams (SMB) to obtain kinetic information, and low- temperature scanning tunnelling microscopy (LT-STM) to obtain morphological, topographic and electronic information about surfaces and the molecules that adsorb, diffuse and react upon them. Density functional theory (DFT) provides a framework within which to calculate comparable data, which aids in the interpretation of our experimental work.
Our work is concentrated within four main research themes: . Complex interadsorbate interactions . Nanoscale surface phenomena . Chiral surface systems . Tuning reactivity and catalysis
Individual research projects are chosen to reflect these themes, lending coherence to a diverse range of topical studies. Thus, by way of example, our work on the adsorption of alanine on Cu{531} addresses issues relating to the formation of complex hydrogen-bonded adsorbate networks, whilst also shedding light on the interaction of chiral molecules with an intrinsically chiral metal surface; moreover, certain adsorbates can cause this unstable surface to break up into nanoscale facets, whose catalytic properties will differ markedly from those of the notionally ideal surface. Tackling these interlinked aspects of surface science requires a flexible approach, making use of multiple experimental techniques complemented by a rigorously benchmarked theoretical methodology.
General
Ternary half-metallics and related binary compounds: Stoichiometry, surface states, and spin
SJ Jenkins - Physical Review B (
2004)
70, 245401
(DOI:
10.1103/PhysRevB.70.245401)
Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.
ZP Liu, SJ Jenkins, DA King - Phys Rev Lett (
2004)
93, 156102
(DOI:
10.1103/PhysRevLett.93.156102)
Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
S Yamagishi, SJ Jenkins, DA King - Journal of the American Chemical Society (
2004)
126, 10962
(DOI:
10.1021/ja048589y)
Car exhaust catalysis from first principles: Selective NO reduction under excess O-2 conditions on Ir
ZP Liu, SJ Jenkins, DA King - Journal of the American Chemical Society (
2004)
126, 10746
(DOI:
10.1021/ja0481833)
Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.
ZP Liu, SJ Jenkins, DA King - Journal of the American Chemical Society (
2004)
126, 7336
(DOI:
10.1021/ja049126c)
Theory of methane dehydrogenation on pt{110}(1 × 2). Part ii: Microscopic reaction pathways for chx → Chx-1 (x = 1-3)
MA Petersen, SJ Jenkins, DA King - The Journal of Physical Chemistry B (
2004)
108, 5920
(DOI:
10.1021/jp037881r)
Theory of methane dehydrogenation on pt{110}(1 × 2). Part I: Chemisorption of chx (x = 0-3)
MA Petersen, SJ Jenkins, DA King - The Journal of Physical Chemistry B (
2004)
108, 5909
(DOI:
10.1021/jp037880z)
Surface infra-red emission during alkaki-metal incorporation at an oxide surface
YC Hou, SJ Jenkins, DA King - Surface Science (
2004)
550, L27
(DOI:
10.1016/j.susc.2003.11.043)
Electronic structure of a stepped semiconductor surface: Density functional theory of Si(114)-(2x1)
RD Smardon, GP Srivastava, SJ Jenkins - Physical Review B (
2004)
69, 085303
(DOI:
10.1103/PhysRevB.69.085303)
Step-enhanced selectivity of NO reduction on platinum-group metals.
ZP Liu, SJ Jenkins, DA King - Journal of the American Chemical Society (
2003)
125, 14660
(DOI:
10.1021/ja0372208)
Funding
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