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Journal of Chemical Physics, ISSN 0021-9606, 07/2014, Volume 141, Issue 3, p. 034109
The permutation invariant polynomial-neural network (PIP-NN) method for constructing highly accurate potential energy surfaces (PESs) for gas phase molecules... 
AUGMENTED-WAVE METHOD | PT-(1 X-2) | MODE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVITY | SHEPARD INTERPOLATION METHOD | METHANE DISSOCIATIVE CHEMISORPTION | DYNAMICS CALCULATIONS | METAL-SURFACES | BASIS-SET | CH4 | Potential energy | Permutations | Silver | Neural networks | Vapor phases | Density functional theory | Pips | Polynomials | Invariants | Symmetry
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2015, Volume 143, Issue 14, p. 144701
In the present work, we develop a highly accurate, fifteen-dimensional potential energy surface (PES) of CH4 interacting on a rigid flat Ni(111) surface with... 
QUANTUM DYNAMICS | CHEMISORPTION | CH4 DISSOCIATION | PT-(1 X-2) | UNIMOLECULAR RATE THEORY | 1ST-PRINCIPLES MOLECULAR-DYNAMICS | MODE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ADSORPTION | STATE-RESOLVED REACTIVITY | WAVE BASIS-SET | Potential energy | Methane | Density functional theory | Entrances | Neural networks
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2017, Volume 1106, pp. 43 - 49
[Display omitted] •H adsorption structures at different coverage on Pt were acquired by DFT calculation.•Stable hydrogen adsorption states and coverage were... 
Coverage | DFT | Hydrogen | Platinum | CHEMISORPTION | PT-(1 X-2) SURFACE | CHEMISTRY, PHYSICAL | TOTAL-ENERGY CALCULATIONS | TRANSITION | DESORPTION | FUNCTIONAL THEORY CALCULATIONS | METALS | WAVE BASIS-SET | Adsorption | Thermodynamics
Journal Article
Surface Science, ISSN 0039-6028, 2009, Volume 603, Issue 10, pp. 1740 - 1750
Journal Article
New Journal of Physics, ISSN 1367-2630, 04/2005, Volume 7, p. 107
We have investigated the activated adsorption of methane on Pt(1 1 1) by the combination of a supersonic molecular beam and in situ high-resolution X-ray... 
MOLECULAR-BEAM | COVERAGE DEPENDENCE | CORE-LEVEL PHOTOEMISSION | ETHYLENE | PHYSICS, MULTIDISCIPLINARY | PT-(1 X-2) | VIBRATIONAL FINE-STRUCTURE | RAY PHOTOELECTRON-SPECTROSCOPY | SURFACE | INFRARED-SPECTROSCOPY | DISSOCIATIVE STICKING
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2010, Volume 12, Issue 10, pp. 2275 - 2284
Recently derived vibrational spectroscopic data from NO ligands in metal coordination or cluster compounds, corrected to 'neutral coligand' status, are used to... 
OXYGEN-MODIFIED MO | TEMPERATURE-DEPENDENCE | PT | ADLAYERS | INFRARED REFLECTION-ABSORPTION | MONOCRYSTALLINE IRIDIUM SURFACES | CARBON-MONOXIDE | PT-(1 X-2) SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NITRIC-OXIDE ADSORPTION | N2O FORMATION
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 05/2004, Volume 108, Issue 19, pp. 5909 - 5919
The chemisorption of methane dissociation intermediates, CHx (x = 0-3), on Pt{110}(1 x 2) has been investigated using calculations based on density functional... 
PT-(1 X-2) | CHEMISTRY, PHYSICAL | FISCHER-TROPSCH SYNTHESIS | HETEROGENEOUS CATALYSIS | TRANSITION-STATES | DENSITY-FUNCTIONAL THEORY | METAL-SURFACES | C-H ACTIVATION | DISSOCIATIVE ADSORPTION | METHYL-IODIDE | SURFACE-CHEMISTRY | Methane | Density functionals | Chemical reactions | Research | Dehydrogenation
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2006, Volume 125, Issue 20, pp. 204706 - 204706-8
The vibrational fine structure of x-ray photoelectron (XP) spectra of a number of different small hydrocarbon molecules and reaction intermediates adsorbed on... 
COVERAGE DEPENDENCE | CORE-LEVEL PHOTOEMISSION | FINE-STRUCTURE | PT-(1 X-2) | IN-SITU XPS | SYNCHROTRON-RADIATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INFRARED-SPECTROSCOPY | SURFACE-REACTIONS | DISSOCIATIVE CHEMISORPTION | ACTIVATED ADSORPTION
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 08/2013, Volume 117, Issue 31, pp. 16127 - 16135
The mode and bond selectivities in methane dissociative chemisorption on Ni(111) are studied using a quasi-classical trajectory (QCT) method on a... 
VIBRATIONALLY EXCITED METHANE | QUANTUM DYNAMICS | THEORETICAL CALCULATIONS | H+HOD REACTION | CH4 DISSOCIATION | PT-(1 X-2) | MATERIALS SCIENCE, MULTIDISCIPLINARY | 1ST-PRINCIPLES MOLECULAR-DYNAMICS | NI SURFACE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | METAL-SURFACES
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 06/2006, Volume 110, Issue 24, pp. 11962 - 11970
The chemisorption of molecular oxygen on the missing-row reconstructed Pt{110}(1 × 2) surface has been investigated using ab initio calculations based on... 
ABSORPTION FINE-STRUCTURE | PT-(1 X-2) | ORIENTATION | DIRECT CATALYTIC-OXIDATION | SURFACE | DYNAMICS | CHEMISTRY, PHYSICAL | METHANE DEHYDROGENATION | DISSOCIATIVE ADSORPTION | Oxygen | Usage | Adsorption | Platinum | Analysis | Density functionals | Chemical properties
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 07/2015, Volume 119, Issue 26, pp. 14769 - 14779
A quantum approach based on an expansion in vibrationally adiabatic eigenstates is used to explore CHD3 dissociation on Ni(111). Symmetric stretch vibrations... 
AUGMENTED-WAVE METHOD | PT-(1 X-2) | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | LATTICE MOTION | NANOSCIENCE & NANOTECHNOLOGY | INITIO MOLECULAR-DYNAMICS | THEORETICAL CALCULATIONS | METHANE | RELATIVE REACTIVITY | REACTION-PATH | ENERGY REDISTRIBUTION | ATOMIC CHLORINE
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 11/2014, Volume 118, Issue 46, pp. 26851 - 26858
Dissociative chemisorption of water is a key step in many heterogeneous catalytic processes such as water–gas shift and steam reformation. As a result, a... 
PT-(1 X-2) | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | ELASTIC BAND METHOD | PLATINUM SURFACES | METHANE | GAS SHIFT REACTION | 1ST-PRINCIPLES MOLECULAR-DYNAMICS | SADDLE-POINTS | DENSITY-FUNCTIONAL THEORY | WAVE BASIS-SET
Journal Article
Chinese Journal of Chemical Physics, ISSN 1674-0068, 12/2011, Volume 24, Issue 6, pp. 735 - 740
NO adsorption on Ag/Pt(110)-(1×2) bimetallic surfaces at room temperature was investigated by means of Auger electron spectroscopy, X-ray photoelectron... 
Ag-Pt bimetallic surface | Syner- getic effect | Nitrite/nitrate surface species | Nitric oxide | Synergetic effect | INITIAL GROWTH | NITRATE | PT-(1 X-2) SURFACE | RECONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AG SURFACE | SILVER THIN-FILM | NO/O-2 | OXYGEN | TRANSITION | NITRIC-OXIDE
Journal Article
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, ISSN 1063-651X, 02/2004, Volume 69, Issue 2, pp. 1 - 21606
Reversible 1x1--> <--1x2 reconstruction of Pt(110) surface is studied with the help of a kinetic Monte Carlo model. Activation energies of the allowed atomic... 
MECHANISM | PT-(1 X-2) | PHYSICS, FLUIDS & PLASMAS | ENERGETICS | DYNAMICS | DIFFUSION | CATALYTIC CO OXIDATION | MODEL | SELF-ORGANIZATION | ADSORPTION | OSCILLATIONS | PHYSICS, MATHEMATICAL
Journal Article