The effects of structured overlayers of sulfur on the kinetics and mechanism of simple reactions on Pt(111): I. Formaldehyde decomposition

Accuracy of Density Functional Theory for Predicting Kinetics of Methanol Synthesis from CO and CO2 Hydrogenation on Copper

“…We discuss how the experimental results in Figure are estimated. For H 2 CO*, it is estimated based on the measured activation energy (0.57 eV) for its desorption from Pt(111) . The desorption is barrierless based on our NEB calculations; therefore, we take this desorption barrier as the adsorption energy.…”

“…For H 2 CO*, it is estimated based on the measured activation energy (0.57 eV) for its desorption from Pt (111). 112 The desorption is barrierless based on our NEB calculations; therefore, we take this desorption barrier as the adsorption energy. The thermal corrections to H 2 CO*, CO(g), H 2 (g), and H 2 CO(g) are calculated using DFT.…”

Towards an organometallic chemistry of surfaces

“…57 The EELS spectrum of formaldehyde adsorbed on silver (Figure 7) indicates that the molecule is hardly perturbed from its gas-phase structure upon adsorption at 100 K. No decomposition occurs on the clean surface and desorption occurs well below room temperature. The group 8 metals are more reactive, cleaving C-H bonds to form CO and 56,58,59 This reaction has been studied on Ni, Pt, and Fe, and in each case other products are formed at high CH20 coverages. The appearance of CH3OH and HCOOCH3 indicates that intermolecular hydrogen transfer between CH20 molecules occurs to form methoxy groups on the surface which then react with surface hydrogen to desorb as methanol or with formaldehyde to produce the methyl formate.…”

Electrochemical modification of methanol oxidation selectivity and activity on a platinum single-pellet catalytic reactor

“…The effect of non-Faradaic electrochemical modification of catalytic activity (NEMCA) or, electrochemical promotion in catalysis, has been described for approximately 20 reactions in a number of recent papers,1-11 and work prior to 1991 has been reviewed in a recent monograph. 12 In brief, it has been found that the catalytic activity and selectivity of metal surfaces can be modified in a reversible and very pronounced manner by interfacing the metal with a solid electrolyte, such as Y203-doped ZrC>2, an O2conductor, and by supplying or removing ions to or from the catalyst surface by applying a current or voltage to cells of the type gaseous reactants, metal catalyst|Zr02 (8 mol % Y203)|M, 02 (1) where the metal "counter electrode" M catalyzes the electrocatalytic reaction 02 + 4e~* * 202" (2) and serves as a means of supplying O2-to the catalyst through the gas-impervious solid electrolyte under the influence of an external current or voltage (Figure la).…”