The supercell (5 × 1 × 1) of Fe, Fe9Ni1 and Fe8Ni2 were constructed. The defect formation energy, band structure, density of states and electron density difference were calculated. The results showed that Ni doping changed the electronic configuration of Fe atoms, resulting in ...
Figure1ashows a typical transmission electron microscopy (TEM) image of the as-synthesized Pt-Fe-N-C catalyst, which clearly reveals nanoparticles with a main size distribution of 2–3 nm (Supplementary Fig.1) dispersed on a carbon substrate with a Brunauer–Emmett–Teller surface area of 750...
The core and shell have a strong interaction, in the form of lattice mismatch, strain effect, and electron transfer [27,28], which change the electron configuration of the active site, optimize the binding energy of adsorption intermediates, eventually improve the catalytic activity. In this ...
The influence of the introduction of the low valence M atom on the configuration of the Fe 2 S 2 (CO) 6 unit in 1 and 2 , the existence of M 0 → Fe electron delocalization and possible synthetic reaction mechanisms are discussed. 展开 ...
a Structure of state I with α-KG, (b) structure of state II with NOG, and (c) structure of state III in complex with 2 and α-KG. d Superimposed view of (a–c). e, f Fo-Fc polder maps of the catalytic center of NvfI and substrates from different angles. The electron density...
In addition, the electrical conductivity of the metallic support should be considered as an important factor for determining the electron transfer to the active site [58]. Thus, the above approach overcomes the low intrinsic activity of TMPs (compared to that of Pt) by significantly increasing ...
knightliao/disconf Distributed Configuration Management Platform(分布式配置管理平台) 5.3k Java 04/07 75jpush/aurora-imui General IM UI components. AndroidiOS/RectNative ready. 通用IM 聊天 UI 组件,已经同时支持 Android/iOS/RN。 5.3 Java 09/04 76sohutv/cachecloud 搜狐视频(sohu tv)Redis私有...
We report the ground and low-lying electronically excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters using multiconfiguration electronic structure theory. In particular, we have constructed the potential energy curves (PECs) with respect to the iron–oxygen distance when removing all...
Theoretical or Mathematical, Experimental/ biomagnetism bonds (chemical) density functional theory enzymes exchange interactions (electron) iron compounds magnetic moments magnetic structure molecular biophysics molecular electronic states orbital calculations paramagnetism spin Hamiltonians/ chemical bonds metalloenzym...
Ding F, Zhao C, Xiao D, Rong X, Wang H, Li Y, Yang Y, Lu Y, Hu YS (2022) Using high-entropy configuration strategy to design Na-Ion layered oxide cathodes with superior electrochemical performance and thermal stability. J Am Chem Soc 144:8286–8295. https://doi.org/10.1021/jacs.2...