scholarly journals Calculated mixing enthalpies of 11 IIB-IVB and IIB-VB binary alloy systems using a subregular model

2010 ◽  
Vol 46 (2) ◽  
pp. 141-151 ◽  
Author(s):  
Z. Bangwei ◽  
S. Xiaolin ◽  
L. Shuzhi ◽  
Y. Xiaojian ◽  
X. Haowen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Theoretical Calculations ◽  
Points Of View ◽  
Group B ◽  
Miedema Theory ◽  
First Time ◽  
Subregular Model ◽  
Mixing Enthalpies ◽  
Alloy Systems

There have been no theoretical calculations of the mixing enthalpies for group B metal alloy systems using the famous Miedema theory or from first principles. Therefore such systematic calculations for the 11 group IIB?IVB and IIB?VB binary alloy systems are performed for the first time using a subregular model. The results show that the agreement between the calculations and experimental data is pretty good and could be accepted from the theoretical or experimental points of view. It can be concluded from the results that the subregular model can be used for calculating the mixing enthalpies of the group B alloy systems, at least for the IIB?IVB and IIB?VB alloy systems.

First-principles investigation of the Cu–Ni, Cu–Pd, and Ni–Pd binary alloy systems

2015 ◽  
Vol 57 ◽  
pp. 41-50 ◽  
Author(s):  
J. Teeriniemi ◽  
P. Taskinen ◽  
K. Laasonen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Alloy Systems

Theoretical calculation of the mixing enthalpies of 21 IIIB-IVB, IIIB-VB and IVB-VB binary alloy systems

2013 ◽  
Vol 114 (6) ◽  
pp. 457-468 ◽  
Author(s):  
Bangwei Zhang ◽  
Shuzhi Liao ◽  
Xiaolin Shu ◽  
Haowen Xie ◽  
Xiaojian Yuan
Keyword(s):  
Theoretical Calculation ◽  
Binary Alloy ◽  
Mixing Enthalpies ◽  
Alloy Systems

A subregular model for calculating the mixing enthalpies in 10 binary IIB-IIIB alloy systems

2010 ◽  
Vol 89 (5) ◽  
pp. 56002 ◽  
Author(s):  
Bangwei Zhang ◽  
Shuzhi Liao ◽  
Haowen Xie ◽  
Xiaojian Yuan ◽  
Xiaolin Shu
Keyword(s):  
Subregular Model ◽  
Mixing Enthalpies ◽  
Alloy Systems

[P117] First-principles-CALPHAD investigation of the Cu-Ni-Pd binary alloy systems

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 410 ◽  
Author(s):  
Juhani Teeriniemi ◽  
Kari Laasonen ◽  
Pekka Taskinen
Keyword(s):  
Binary Alloy ◽  
First Principles ◽  
Alloy Systems

scholarly journals Insights on forming N,O-coordinated Cu single-atom catalysts for electrochemical reduction CO2 to methane

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yanming Cai ◽  
Jiaju Fu ◽  
Yang Zhou ◽  
Yu-Chung Chang ◽  
Qianhao Min ◽  
...  
Keyword(s):  
Energy Barrier ◽  
Active Sites ◽  
Theoretical Calculations ◽  
High Energy ◽  
Single Atom ◽  
Faradaic Efficiency ◽  
High Energy Barrier ◽  
Catalytic Sites ◽  
Electron Reduction ◽  
First Time

AbstractSingle-atom catalysts (SACs) are promising candidates to catalyze electrochemical CO2 reduction (ECR) due to maximized atomic utilization. However, products are usually limited to CO instead of hydrocarbons or oxygenates due to unfavorable high energy barrier for further electron transfer on synthesized single atom catalytic sites. Here we report a novel partial-carbonization strategy to modify the electronic structures of center atoms on SACs for lowering the overall endothermic energy of key intermediates. A carbon-dots-based SAC margined with unique CuN2O2 sites was synthesized for the first time. The introduction of oxygen ligands brings remarkably high Faradaic efficiency (78%) and selectivity (99% of ECR products) for electrochemical converting CO2 to CH4 with current density of 40 mA·cm-2 in aqueous electrolytes, surpassing most reported SACs which stop at two-electron reduction. Theoretical calculations further revealed that the high selectivity and activity on CuN2O2 active sites are due to the proper elevated CH4 and H2 energy barrier and fine-tuned electronic structure of Cu active sites.

scholarly journals The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18500-18508
Author(s):  
Shun-Chiao Chan ◽  
Yu-Lin Cheng ◽  
Bor Kae Chang ◽  
Che-Wun Hong
Keyword(s):  
First Principles ◽  
Charge Separation ◽  
First Principles Calculations ◽  
Design And Development ◽  
First Time

The anisotropic (110)/(100) facet junction built-in potential in SrTiO3 is estimated at 2.9 V using DFT for the first time, which can help in further design and development of efficient photocatalysts using such anisotropic-facet engineering.

scholarly journals The SN2 reaction and its relationship with the Walden inversion, the Finkelstein and Menshutkin reactions together with theoretical calculations for the Finkelstein reaction

2021 ◽  
Author(s):  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Linear Models ◽  
Theoretical Calculations ◽  
Computational Method ◽  
Basis Set ◽  
Free Energies ◽  
Nitrogen And Phosphorus ◽  
Atom Pairs ◽  
Leaving Groups ◽  
First Time ◽  
Nitrogen Phosphorus

AbstractThis communication gives an overview of the relationships between four reactions that although related were not always perceived as such: SN2, Walden, Finkelstein, and Menshutkin. Binary interactions (SN2 & Walden, SN2 & Menshutkin, SN2 & Finkelstein, Walden & Menshutkin, Walden & Finkelstein, Menshutkin & Finkelstein) were reported. Carbon, silicon, nitrogen, and phosphorus as central atoms and fluorides, chlorides, bromides, and iodides as lateral atoms were considered. Theoretical calculations provide Gibbs free energies that were analyzed with linear models to obtain the halide contributions. The M06-2x DFT computational method and the 6-311++G(d,p) basis set have been used for all atoms except for iodine where the effective core potential def2-TZVP basis set was used. Concerning the central atom pairs, carbon/silicon vs. nitrogen/phosphorus, we reported here for the first time that the effect of valence expansion was known for Si but not for P. Concerning the lateral halogen atoms, some empirical models including the interaction between F and I as entering and leaving groups explain the Gibbs free energies.

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