Determining surface-specific Hubbard-Ucorrections and identifying key adsorbates on nickel and cobalt oxide catalyst surfaces

Abstract

NiO is a popular TMO with high thermal and chemical stability and Co3O4 is a relatively more reducible TMO due to weaker metal-oxygen bond. Both are often used as catalysts...

Hydration deactivation mechanism of the 〈100〉 oriented cuprous oxide photocathodes in solar water splitting and the regenerated three-dimensional structure

“…X-ray photoelectron spectroscopy (XPS) was conducted using a Shimadzu XPS spectrometer (AXIS Ultra DLD), and the XPS spectra were calibrated using the C 1s peak at 284.6 eV to confirm the chemical states. 36 Surface photovoltage spectra were recorded using a CEL-SPS1000 setup, while the transient photovoltage spectra were measured with a CEL-TPV2000 setup. The light source was an AM 1.5G Xenon lamp sun simulator (PL-XQ500W), and the photocurrent responses with time were recorded using a CHI660E potentiostat.…”

Tuning Two-Dimensional Phthalocyanine Dual Site Metal–Organic Framework Catalysts for the Oxygen Reduction Reaction

“…In all calculations, the cutoff energy of the plane-wave basis set was 500 eV. A DFT + U value of 3.32, 6.45, and 3.0 eV was applied to Co, Ni, and Cu using their oxide and SAC references for all the calculations. − The DFT-D3 correction was also considered in all calculations to describe the vdW-dispersion energy between the MOF layers . The bulk structures of the MOF were fully optimized using a dense K -point sampling mesh.…”