Oxygenate reaction pathways on transition metal surfaces

Oxidation of methanol on Ru catalyst: Effect of the reagents partial pressures on the catalyst oxidation state and selectivity

“…The most plausible explanation is to correlate the selective CH 2 O production to the thermal stability of CH 2 O s . CH 2 O s can be bonded to the surface in two configurations, single-bonded trough the O lone pair orbital, or double-bonded via C and O atoms through carbonyl porbital, the latter being the more stable one [19]. The less stable single-bonded configuration is the preferred one in the presence of oxygen.…”

“…CH 3 OH catalytic oxidation is a complex process with long list of possible reactions involving different intermediates and final products, which also depend on the catalyst chemical state [18,19]. The first common step on both metal and oxide surfaces is H abstraction, yielding H s or OH s and methoxy, CH 3 Os, where the subscript 's' indicates that the species is bonded at the surface.…”

Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

“…Density Functional Theory (DFT) calculations have, in recent years, become standard tools to explore heterogeneous catalytic reaction pathways and related thermodynamic and kinetic properties [13][14][15]. In particular, when coupled with correlations such as Brønsted-Evans-Polanyi (BEP) relationships and scaling relationships, DFT calculations are extremely powerful for screening, evaluating, and predicting the catalytic properties of a wide range of systems [16][17][18].…”

Low Temperature Growth of Single-Walled Carbon Nanotubes from Pt Catalysts under Low Ethanol Pressure by Alcohol Gas Source Method

“…• C) and that only a few portions of them were retained as surface carbon [15,16]. At the growth temperature of SWNTs, those residual carbon atoms should be crystallized to hexagonal carbon network, forming carbon nanocaps on the catalyst particle surface.…”