The mean crystallite size,Dmof the as-produced samples for comparing the size structure was calculated using FWHM of all peaks via the Scherer equation40,41. Based on the Scherrer equation,Dm(in nm) is inversely correlated to the peak width β (FWHM) via the following relationship: Dm=0.9...
especially shale/natural gas, the direct CH4conversion into value-added chemicals such as methanol, formaldehyde and formic acid offers considerable economic and environmental benefits3,4,5,6,7. However, due to the high C–H bond dissociation energy (439 kJ·mol−1), CH4serves as the most...
Formation of [Cu(CO 2 )(CH 3 OH)] + and [Cu(N 2 )(CH 3 OH)] + by gas-phase dissociation and exchange reactionsLuke J. Metzler aStephen Koehler arpád Somogyi bMichael J. Van Stipdonk aInternational Journal of Mass Spectrometry...
The charge density difference, ρdiff, was calculated by subtracting the sum of the charge densities of formate and the pristine geometry of the surface of the same geometry from the total charge density of the system i.e., formate adsorbed on Cu(h,k,l) using the equation:(3)ρdiff=ρ...
Calculation The acid dissociation constants, KH H2 (Trp) and KH H (Trp) for H2(Trp) were calculated by an algebraic method. The equi- libria involved in the formation of 1:1 complex of Trp and a divalent metal ion may be expressed as equations (3) & (4). 3. Results and ...
N. Akinfiev, “Experimental Study of Dissociation of HCl from 350 to 500°C and from 500 to 2500 Bars: Thermodynamic Properties of HCl(Aq),” Geochim. Cosmochim. Acta 61, 4267–4280 (1997).CrossRef 18.N. N. Akinfiev and L. W. Diamond, “Thermodynamic Description of Aqueous Non...
The initial concentration of H+ was 0.1 M, corresponding to a pH value of 1. The model was considered a multi-physics coupling of the Nernst-Planck equation, which accounts for the mass transport of all species: $$\frac{\partial {c}_{i}}{\partial t}+\frac{\partial {J}_{i}}...
Formation of [Cu(CO2)(CH3OH)](+) and [Cu(N-2)(CH3OH)](+) by gas-phase dissociation and exchange reactionsElectrospray ionizationIon trap mass spectrometryMetal ion complexesIon-molecule reactionsCopper ionCarbon dioxideElectrospray ionization and multiple-stage tandem mass spectrometry were used to...
(Supplementary Fig.3c) but had smaller grains, which could be attributed to the 60% atomic loss during conversion. The mean crystallite (grain) sizes of the Cu2(OH)2CO3, Cu(OH)2, and CuO nanocrystals estimated from the XRD data using the Scherrer equation were 24.7 ± 3.5, 19...
To study the origin of the selectivity between Cu and SiO2, DFT calculations are employed. (TableS3, Fig.3d) The Ta(NtBu)(NEt2)3precursor is thought to decompose the -NEt2ligands on the reduced Cu surface. The reaction equation is shown as follows, where\(*\)indicates empty sites, Ta...