theoretical calculations were conducted to investigate their physicochemical characteristics under OEEFs. A 4×4 supercell of monolayer 2H-MoS2with 3.1% sulfur vacancies, which are usually regarded as the main active sites in the basal plane of 2H-MoS2for HER62,63,64, was set up for ...
An electron could have only certain energies determined by the value of an integer (a whole number), traditionally symbolized bynwith values 1, 2, 3, and so on. Electron energy withn= 1 is the lowest possible,n= 2 being the next lowest, and so on. The region of space where the elec...
It was shown that the values of the affinity of the nitrogen-containing systems towards the electrophile were significantly greater than for their analogs, derivatives of chalcogens, while the relative stability of the onium states of the latter depends both on the hybridization of the heteroatoms,...
内容提示: Finely designed medium-band-gap polymer donor with judiciouslyselecting chalcogen atom for high eff i ciency polymer solar cellXue Gong, Shiyu Feng, Guangwu Li, Ran Hou, Yahui Liu, Zhe Zhang, Cuihong Li * ,Zhishan Bo **Beijing Key Laboratory of Energy Conversion and Storage ...
Tetrel, Pnictogen and Chalcogen Bonds Identified in the Gas Phase before they had Names: A Systematic Look at Non-covalent Interactions. Phys. Chem. Chem. Phys. 2017, 19, 14884–14896. [CrossRef] [PubMed] 2. Cavallo, G.; Metrangolo, P.; Pilati, T.; Resnati, G.; Terraneo, G. ...
From the forward bias characteristics simulated from NEGF, we extract diode parameters of the junction. The electrostatic simulations from DFT show the formation of an inhomogeneous Schottky barrier with a tendency towards charge transfer from metal and chalcogen atoms towards the C atoms. For low ...