is an important industrial process that is thermodynamically favourable (∆H298 K = − 164 kJ/mol) at low temperatures [1]. However, the reduction of the fully oxidised carbon to methane is an eight-electron process with significant kinetic limitations. It normally requires a catalyst...
The overall binding energy and geometry results explain the high selectivity and Qst of C2H2 over C2H4 and CO2, in good agreement with the experimental observations. To better understand the adsorption of gas molecules on both adsorbents, an electron density difference analysis was employed. Figs. ...
Proposed reaction mechanism for photocatalytic reduction of CO2 to CO over Co-Ti3C2Tx SAC under visible-light illumination, with Ru as the visible-light absorber and TEOA as the electron donor. In summary, we have demonstrated a facile design for Co-Ti3C2Tx as a SAC for visible-light-driven...
Currently, the electrochemical CO2reduction reaction (CO2RR) can realize the resource conversion of CO2, which is a promising approach to carbon resource use. Important advancements have been made in exploring the CO2RR performance and mechanism because of the rational design of electrolyzer systems, ...
In this structure, the Cu center displays a square planar geometry and is coordinated with the 1- and 2-hydroxyl groups on the 9,10-anthracenediones, which is different from the 2,3-oxygen chelates proposed in the literature based on theoretical calculation53. The Cu–oxygen distances (Cu–...
electron interactions. The double numerical polarization function basis set with an orbital cutoff of 3.6 Å was utilized to expand molecular orbitals, and all core electrons were included in the calculations. Geometry optimizations allowed relaxation of atomic positions, with convergence thresholds ...
acetonitrile ligand in [Fe1]2+. This structure is in good agreement with the reduction pathway predicted by DFT. The bond metrics of the terpyridine moiety unambiguously supports the two-electron reduction of the tpyPY2Me ligand in the solid state as well as the iron(II) oxidation state ...
X 射线 Co L-edge 吸收光谱和理论计算证明了 STPyP-Co 由于轴向配位的吡啶导致 Co 中心的 dz2轨道能级的升高,使得 Co 中心的 Lewis 碱性增加,更容易向 CO2转移电子。 ▲Figure 3. Characterization and analysis of coordination sphere...
[59] utilized an electron-rich active carbon (AC) to adjust the electron environment of CeO2and prepared a CeO2/AC catalyst, which could achieve the CO2-ODHP. The catalyst was found to be susceptible to the dehydrogenation of propane, and especially a catalyst with large CeO2size was ...
TiO2@a-TiO2-x(OH)y indicated the possible electron donation from oxygen vacancies and/or Ti(III) in a-TiO2-x(OH)y, while the higher chemical shift of hydroxyl (1.7 and 2.2 ppm)37 suggested the proton of less electron density, which agreed well the Lewis base -OH in the SFLP ...