Surface chemical reactionIn recent years, due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ‘simple’ chemical reactions at surfaces. We have carried out such studies for the catalytic oxidation of CO at ...
Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces Density-functional theory study of the catalytic oxidation of CO over transition metal surfaces[J].Surface Science: A Journal Devoted to the Physics and ... C Stampfl,M Scheffler - 《Surface Science》 ...
Kinetic oscillations in the catalytic CO oxidation on Pt(100): Theory Experimental investigations on the catalytic oxidation of CO on well-defined Pt(100) surfaces at low pressures (藴10Torr) revealed under certain conditions... R Imbihl,MP Cox,G Ertl,... - Centre for Reviews and Disseminati...
(b) on stochastic reduction of collision dynamics; (c) on interpretation of some experiments in laser-induced chemistry; (d) on the study of a basis for orbital symmetry rules; and (e) on cooperative instability phenomena in arrays of catalytic sites on which potentially unstable reaction ...
Incorporation of scientific knowledge of physical interactions into learning from data sheds further light on the nature of chemical bonding and opens up new avenues for ML discovery of novel motifs with desired catalytic properties.Similar content being viewed by others Enabling high throughput deep ...
A nonadiabatic theory for electron transfer and application to ultrafast catalytic reactions has been discussed in Ref. [61]. The author proposed a general formalism that not only extends those used for the standard theory of electron transfer but also becomes equivalent to it far from the ...
Boron-induced transformation of ultrathin Au films into two-dimensional metallic nanostructures 2D metals are desired for their potential photonic and catalytic properties, but their synthesis is challenging due to the isotropic nature of metallic bonding. Here, the authors report a bottom-up method to...
On the theory of collision desorption of molecules from solid surfacesAn experimental result, that the activation energy of the catalytic chemical reaction SO 2 + 1 2 O 2 鈫 SO 3 at a V 2O 5 surface depends on the gases used to dilute the reactants, led Baron, Manning and Johnstone...
Adsorbate vibrational excitations are an important fingerprint of molecule/surface interactions, affecting temperature contributions to the free energy and impacting reaction rate and equilibrium constants. Furthermore, vibrational spectra aid in identif