employed density functional theory (DFT) calculation to show the reaction barrier of CO2 on defect (2.52 eV) is smaller than on graphene surface (4.76 eV)3. Intrinsic contamination or unnecessary clusters can be eliminated by reaction with carbon dioxide, and only graphitic carbon cluster reaches ...
To investigating the thermodynamic equilibrium in this atomic structure, physical properties such as the temperature of the simulated system and the energy of the whole simulated system are studied. According to the calculation method, the diagrams corresponding to the temperature and energy of the ...
We conclude that the atomic density of amorphous carbon is 2.0鈥 2.3 g cm 3, and that the combination of ion implantation with a low dose, SIMS measurements and trim calculation is useful in determining the atomic density of amorphous carbon....
DFT calculation shows that the edge defects and active sites introduced by N/P co-doping can enhance the conductivity and promote the adsorption/diffusion of K+, contributing to the enhanced specific capacity and rate performance of N/P-HPCB (Fig. 7g). Recently, Feng et al. used melting ...
Germany) connected to an Isoprime 100 isotope ratio mass spectrometer (Elementar GmbH, Hanau, Germany) via a continuous flow inlet using helium (99.999% purity; Linde, Munich, Germany) as carrier gas. Calibration was carried out with certified solid standards from the International Atomic Energy ...
Mass and specific activities were estimated via calculation of the kinetic current and normalization to the Pt loading and electrochemical surface area, respectively. The electrochemical surface area was calculated using Eq. (4) on the basis of the hydrogen adsorption charge in the negative potential ...
This calculation shows that there is more than enough thermal energy (at room temperature) to allow the particles to move and form aggregates, leading to the failure of electrocatalysts based on nanoparticles. In summary, in analysis of phase transformations in small-volume systems, a size effect...
The calculation results indicate that the intermediates of the dissociated pathways are less stable, which suggests that the additional CH can produce C2H6 formation. CH4 formation from two methyl (CH3) groups makes unstable intermediates with high energies. Hence, from the reaction profiles proposed ...
(2005-03-01). "Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton − Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation". Journal of the American Chemical Society. 127 (12): 4354–4371. doi:10.1021/ja...
The notation used for the nucleus of atoms places theatomic massas a presuperscript to the symbol of the element and theatomic numberas a presubscript; thus, the isotope carbon-12 is symbolized126C. Of the stable nuclides, the isotope carbon-13 is of particular interest in that its nuclear...