DFTHigh bulk modulusELFA hypothetical CN2 structure was investigated as a model to study the release of N2 from the octahedral hole of 3D carbon based ultra hard compounds, which is the most important drawback in the attempts to synthesize ultra hard compounds like C3N4 and C11N4. Full ...
DFT calculations of model complexes [H-M{(NHCH2CH2)3X}] (M = Mo, Ru, Os; X = N, P) were carried out to investigate the catalytic potential of these complexes towards the reduction of N2 to NH3 using only H2 as the reducing agent. Closed catalytic cycles were calculated for all thre...
在理论计算, DFT (密度泛函 理论)为基础的计算方法是迄今 方法分析ESIPT 和ESICT 的应用 反应,由于计算效率和 满意的结果在定性的方式从水平 approximation.111 含时密度泛函理论(时间依赖性DFT )给出 垂直跃迁能和振子强度 激发态,并经常用于比较的稳态 ...
Via a combined process of SGCNN-driven predictions and DFT verifications, four novel catalysts in the L12 crystal space, including V3Ir(111), Tc3Hf(111), V3Ni(111), and Tc3Ta(111), are proposed as stable candidates that likely exhibit both a lower limiting potential and higher Faradaic ...
A: DFT orbital calculation showing the Ru-Ru-NH π* LUMO in 9. B,C: DFT-calculated geometry (B) and drawn representation (C) of transition state TS2 showing the formation of an N-N bond via nucleophilic attack of NH3 on 9. Extended Data Fig. 5 Electronic structural features and propo...
116 The LPB model is available through software such as VASPsol,117,118 implemented in the most widely used plane wave DFT code – Vienna Ab Initio Simulation Package (VASP). In addition, Mathew et al.118 developed the charge-asymmetric nonlocally determined local-electric (CANDLE) solvation ...
因此,可以对应的理论 计算,如果possible.42 , 103 在理论计算, DFT (密度泛函 理论)为基础的计算方法是迄今 方法分析ESIPT和ESICT的应用 反应,由于计算效率和 满意的结果在定性的方式从水平 approximation.111含时密度泛函理论(时间依赖性DFT )给出 垂直跃迁能和振子强度 激发态,并经常用于比较的稳态 吸收和发射...
Recently, X-ray absorption spectroscopy (XAS) and density functional theory (DFT) provide important tools to disclose the electronic, geometric and catalytic natures of active sites. Herein, we demonstrate the structural identification of Zn-N2 active sites with both experimental/theoretical X-ray ...
N2 adsorption on liquid Ga surface has been analyzed using quantum mechanical calculations in density functional theory (DFT) formulation. It has been shown that N2 molecule undergoes the dissociation during the adsorption. The energy barrier is not higher than 5.1 eV which is considerably smaller th...
Y.P. contributed to the preparation of iridium hydrides, the detection of ND3 and density functional theory (DFT) computational studies. J.K. contributed reproducibility experiments during revision. T.P.P. collected and solved the crystal structures using data from X-ray diffraction. Corresponding ...