Chemists have long searched for descriptions of atoms in molecules. A new model of atoms in molecules (AIM) is advanced, which shows that the atomic realm in a molecule is a subspace governed by its nucleus as a 3D attractor of the electron force lines defined by the negative gradient of the potential acting on one electron in molecule (PAEM), which is represented and calculated via ab initio methods. In this article, we demonstrate how the molecular space is partitioned into atomic realms and how the atomic charges in this PAEMAIM method are worked out. Atomic charges for more than 210 molecules and clusters were determined by integrating the electron density over individual atomic realms with our program. Notably, such atomic charges are nearly independent of the basis set used. The atomic charges obtained by PAEMAIM have good correlations with the Allen and Pauling electronegativity differences. Furthermore, charge transfer in prototype hydrogen bonding clusters, (H2O)2, H2O‐HF, and (HF)2, was investigated with this method. In brief, the atomic charges calculated by PAEMAIM are reasonable and significant for further exploration and practical applications.
The photocatalysis technology is one of the recent research hotspots to solve a series of social problems such as energy crisis and environmental pollution. It is an important way to improve the photocatalytic e ciency by constructing heterojunction and improving the utilization rate of sunlight. In this paper, Ndoping rutile TiO 2 (N-rTiO 2 ) and graphite phase carbon nitride (g-C 3 N 4 ), as cheap, stable and non-toxic catalysts, were successfully composited. Although N-rTiO 2 could not meet the hydrogen production condition, after formed a Z-scheme heterojunction with g-C 3 N 4 , which improved the photocatalytic hydrogen production performance by 2.57 times compared with pristine g-C 3 N 4 . Moreover, a DFT calculation has analyzed the band structure, density of state, work function, differential charge density and Bader charge distribution of samples to reveal the photocatalytic mechanism. It is further proved that the formation of Z-scheme effectively promotes the improvement of photocatalytic performance. This study provides a feasible idea for designing and expanding new and cheap photocatalysts in the renewable energy elds.This study e cient hybrid catalysts for other applications in the renewable energy elds.
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