DFT calculations have been carried out on various NNR and NNR 2 transition metal complexes. The theoretical results have been analyzed together with a collection of structural data obtained through a Cambridge Data Base search covering ca. 140 compounds.

NNR can more easily accept an electron from a system than the Cu 4 Pd 2 cluster surface alone. Thus, the presented Cu 4 Pd 2 / 4Z-C 3 NNR structure can be applied to improve molecular hydrogen adsorption and hydrogen storage. Keywords: zigzag C 3 N nanoribbons, Cu n-Pd m clusters, DFT, Quantum Espresso Submission Date: 23 March 2022 Acceptance ...

2023年11月24日 · 为了在Na提取过程中进一步触发阴离子氧化还原活性并增加氧阴离子上的电荷转移，我们设计了Li取代的Na[Li1/4Ni1/3Ru5/12]O2(表示为NLNR)化合物。正如DFT计算所支持的，与NNR化合物相比，NLNR显示出预期增加的阴离子氧化还原活性。

2022年10月22日 · The 1H- and 13C-NMR chemical shifts of all species were predicted using 13 density functional theory (DFT) approaches in coupling with TZVP and 6–311 + G(d,p) basis sets at the different ...

2023年11月6日 · As supported by DFT calculations, compared with the NNR compound, the NLNR shows an expectedly increased anionic redox activity. Specifically, as the partial density of states (PDOS) results shown in Figure 1a,b, due to the non-bonding O 2 p states, a much larger PDOS between 0 and −2.5 eV (closer to the Fermi level) is found in the NLNR. [32] .

2022年6月7日 · In this work, the Cu 4 Pd 2 cluster adsorption on the small zigzag C 3 N nanoribbons (Z-C 3 NNR) has been investigated by the density functional theory (DFT) method. The atomic structure of the Z-C 3 NNR is formed from the honeycomb structure of the 2D-C 3 N monolayer, with carbon atoms in the centre and n=4 zigzag edges (4Z-C 3 NNR).

2022年1月1日 · DFT calculations revealed that the NRR catalytic mechanism of the Pt SAs/WO 3 catalyst. The conversion of N 2 to NH 3 follows the alternative hydrogenation pathway. The isolated Pt active sites in the special positively charged Pt-3O structure can chemically adsorb and activate N 2 molecules.

2022年10月1日 · In the present review, I cover some of the most important aspects for the DFT modelling and in-silico design of NRR electrocatalysts: a brief guide highlighting the scope of the computational tools that we have as well as the most important challenges in the field.

In this study, the electrocatalytic performance of a series of transition metal (TM) atoms supported on MoS 2 nanosheets (TM@MoS 2) was systematically investigated using density functional theory (DFT) calculations.

2024年1月23日 · 离散傅里叶变换（dft）是数字信号处理领域中的核心概念，它将一个离散时间信号从时域转换到频域，从而揭示信号在不同频率成分上的分布。 在本 实验 中，学生将深入理解并 应 用 DFT 来分析各种信号，包括但不限于： 1. ...