Local structures of nitrogen-doped graphdiynes determined by computational X-ray spectroscopy

Highly Loaded Independent Pt0 Atoms on Graphdiyne for pH‐General Methanol Oxidation Reaction

“…[8,9] The chemical states of N and C in Pt/NGDY were studied by XPS spectra. Pt 4f spectrum of Pt/NGDY (Figure 3k) located at 71.6 (Pt 4f 7/2 ) and 74.9 eV (Pt 4f 5/2 ), respectively, confirm that the Pt atoms on NGDY are mainly in zero-valence, [6] consistent with the XANES results (Figure 3i). In N 1s spectra of NGDY shows two different peaks (Figure 3l), at 400.28 and 399.05 eV, indicating the formation of aromatic pyrazole units in GDY.…”

“…This is mainly due to its ≈100% metal atom utilization, infinitely distributed and uniform active sites to achieve high catalytic selectivity, activity and stability in various sustainable energy technologies (e.g., fuel cells, batteries, and hydrogen production devices, etc.). [1][2][3][4][5][6][7][8][9] Previous reports have shown that the unique atomic environments of the active sites (for example, geometric construction, coordination, and electronic structure) in ACs are decisive in determining the catalytic efficiency. [10][11][12] More importantly, the special geometric and electronic structures of ACs allow for the modulation of the binding behaviors of reaction intermediates, which can lead to different reaction selectivity, activity, and stability in catalytic processes.…”

A theoretical library of N1s core binding energies of polynitrogen molecules and ions in the gas phase

“…Details were reported previously. [54][55][56][57] The IGLO-III basis set 58 was used for the core excited nitrogen, and the triple-z plus valence polarization basis set for the rest. Effective core potentials (ECPs) were used to represent the 1s electrons of possible non-excited nitrogens in the system.…”

“…Second, one also has to consider the effect of work function j. A hybrid cluster-periodic approach 56,57 was recently developed to calculate absolute K-edge IPs of 2D materials with an accuracy of 0.1-0.8 eV. However, the extension to a 3D crystal is not straightforward, since the work function is a surface property, and one has to find a reasonable solution to choose an appropriate surface (or average over many surfaces) to compute j.…”

“…53 Let N E GS be the energy of the N-electron ground state (GS) and N −1 E FCH be the N − 1-electron core-ionized state within the full core hole (FCH) approximation, IP is given byIP = N −1 E FCH − N E GS .Details were reported previously. 54–57 The IGLO-III basis set 58 was used for the core excited nitrogen, and the triple- ζ plus valence polarization basis set for the rest. Effective core potentials (ECPs) were used to represent the 1s electrons of possible non-excited nitrogens in the system.…”