Department of Chemistry

David A King FRS Publications (2004)

Metal-carbon bond energies for adsorbed hydrocarbons from calorimetric data
Gross H, Campbell CT, King DA
single crystal surfaces, chemisorption, platinum, carbon, alkenes, alkynes, metallic surfaces, SOLID-SURFACE PHASES, 1ST PRINCIPLES, LATERAL INTERACTIONS, ETHYLENE ADSORPTION, OLEFIN EPOXIDATION, CO OXIDATION, PT(111), CHEMISORPTION, OXYGEN, ENERGETICS 2004, 10, 179-190. DOI: 10.1016/j.susc.2004.08.015

Direct sticking and differential adsorption heats as probes of structural transitions: O2 on the stepped Ni[211] surface.
Karmazyn AD, Fiorin V, King DA
2004, 14273-14277. DOI: 10.1021/ja047165i

Direct sticking and differential adsorption heats as probes of structural transitions: O-2 on the stepped Ni{211} surface
Karmazyn AD, Fiorin V, King DA
J AM CHEM SOC 2004, 7, 14273-14277. DOI: 10.1021/ja0471651

Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.
Liu ZP, Jenkins SJ, King DA
2004, 40, 156102 -.

Femtosecond pump/probe spectroscopy of CO on Ru{1010} from experimental and theoretical perspectives
Symonds JPR, Arnolds H, King DA
J PHYS CHEM B 2004, 7, 14311-14315. DOI: 10.1021/jp049679+

Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
Yamagishi S, Jenkins SJ, King DA
J AM CHEM SOC 2004, 9, 10962-10971. DOI: 10.1021/ja048589y

Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.
Liu ZP, Jenkins SJ, King DA
2004, 59, 10746-10756. DOI: 10.1021/ja0481833

Molecular t-matrices for Low-Energy Electron Diffraction (TMOL v1.1)
Blanco-Rey M, de Andres P, Held G, King DA
Low-Energy Electron Diffraction, multiple-scattering, molecular t-matrix, non-diagonal t-matrix, NEAR-EDGE STRUCTURE, TENSOR LEED, VIBRATIONS, SURFACE 2004, 1, 166-178. DOI: 10.1016/j.cpc.2004.05.003

A FORTRAN-90 Low-Energy Electron Diffraction program (LEED90 v1.1)
Blanco-Rey M, de Andres P, Held G, King DA
Low-Energy Electron Diffraction, multiple-scattering, full dynamical theory, layer-doubting, molecular t-matrix, anisotropic/anharmonic vibrations, non-diagonal t-matrix 2004, 3, 151-165. DOI: 10.1016/j.cpc.2004.05.002

Evidence for a nitrogen-induced reconstruction of Fe {111}
Escott DK, Pratt SJ, King DA
SURF SCI 2004, 7, 226-236. DOI: 10.1016/j.susc.2004.06.045

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.
Liu ZP, Jenkins SJ, King DA
2004, 15, 7336-7340. DOI: 10.1021/ja049126c

Reply to 'comment on 'Modelling pattern formation in CO+O-2 on Pt{100}'
Irurzun IM, Hoyle RB, Proctor MRE, King DA
2004, 0, 305-306. DOI: 10.1016/j.cplett.2004.03.122

Theory of methane dehydrogenation on Pt{110}(1x2). Part II: Microscopic reaction pathways for CHx -> CHx-1(x=1-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B 2004, 14, 5920-5929. DOI: 10.1021/jp037881r

Theory of methane dehydrogenation on Pt{110}(1x2). Part 1: Chemisorption of CHx (x=0-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B 2004, 29, 5909-5919. DOI: 10.1021/jp037880z

Density functional theory study of the interaction of monomeric water with the Ag{111} surface
Ranea VA, Michaelides A, Ramirez R, Verges JA, de Andres PL, King DA
BRILLOUIN-ZONE INTEGRATIONS, ENERGY-ELECTRON-DIFFRACTION, MOLECULAR-DYNAMICS, SPECIAL POINTS, H2O, ADSORPTION, PT(111), EXCHANGE, SPECTRA, CLUSTER 2004, 31, -. DOI: 10.1103/PhysRevB.69.205411

Broadband femtosecond sum-frequency spectroscopy of CO on Ru1010 in the frequency and time domains.
Symonds JP, Arnolds H, Zhang VL, Fukutani K, King DA
2004, 13, 7158-7164. DOI: 10.1063/1.1669377

Water dimer diffusion on Pd{111} assisted by an H-bond donor-acceptor tunneling exchange
Ranea VA, Michaelides A, Ramirez R, de Andres PL, Verges JA, King DA
SURFACES, RU(0001) 2004, 43, -. DOI: 10.1103/PhysRevLett.92.136104

Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
Michaelides A, Alavi A, King DA
PHYS REV B 2004, 100, -. DOI: 10.1103/PhysRevB.69.113404

Acetaldehyde chemistry on Ag{111}-(4x4)-Ag1.83O between 77 and 200 K studied by STM
Webb MJ, Driver SM, King DA
J PHYS CHEM B 2004, 4, 1955-1961. DOI: 10.1021/jp036710j

Surface infra-red emission during alkaki-metal incorporation at an oxide surface
Hou YC, Jenkins SJ, King DA
SURF SCI 2004, 3, L27-L32. DOI: 10.1016/j.susc.2003.11.043

First-principles study of H2O diffusion on a metal surface: H2O on Al{100}
Michaelides A, Ranea VA, de Andres PL, King DA
PHYS REV B 2004, 19, -. DOI: 10.1103/PhysRevB.69.075409

Extended mean field approach to analyzing pattern formation in surface chemical reactions
Mola EE, King DA, Irurzun IM, Rafti M, Vicente JL
models of surface chemical reactions, platinum, carbon monoxide, single crystal surfaces, surface defects, solid-gas interfaces, adatoms, CATALYTIC CO OXIDATION, KINETIC OSCILLATIONS, HETEROGENEOUS CATALYSIS, WAVE PATTERNS, PT(100), DIFFUSION, DYNAMICS, PT(110), SCALE, MEDIA 2004, 0, 57-70.

Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO) 2 dimer
Liu Z-P, Jenkins SJ, King DA
2004, 7336-7340.

Role of nanostructured dual-oxide supports in enhanced catalytic activity: Theory of CO oxidation over Au/IrO 2/TiO 2
Liu Z-P, Jenkins SJ, King DA
2004, 156102-1-156102-4.

Car exhaust catalysis from first principles: Selective NO reduction under excess O 2 conditions on Ir
Liu Z-P, Jenkins SJ, King DA
2004, 10746-10756.