scholarly journals Tunable hydrogen storage in magnesium–transition metal compounds: First-principles calculations

2009 ◽  
Vol 79 (2) ◽  
Author(s):  
Süleyman Er ◽  
Dhirendra Tiwari ◽  
Gilles A. de Wijs ◽  
Geert Brocks
Keyword(s):  
Transition Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Transition Metal Compounds ◽  
First Principles Calculations ◽  
Metal Compounds

scholarly journals Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Molecules ◽  
2020 ◽  
Vol 25 (1) ◽  
pp. 234 ◽  
Author(s):  
Martí Gimferrer ◽  
Gerard Comas-Vilà ◽  
Pedro Salvador
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Transition Metal Compounds ◽  
Oxidation States ◽  
Localized Orbitals ◽  
Metal Compounds ◽  
Mixed Approach ◽  
High Valent ◽  
New Criterion

The use of centroids of localized orbitals as a method to derive oxidation states (OS) from first-principles is critically analyzed. We explore the performance of the closest-atom distance criterion to assign electrons for a number of challenging systems, including high-valent transition metal compounds, π-adducts, and transition metal (TM) carbenes. Here, we also introduce a mixed approach that combines the position of the centroids with Bader’s atomic basins as an alternative criterion for electron assignment. The closest-atom criterion performs reasonably well for the challenging systems, but wrongly considers O-H and N-H bonds as hydrides. The new criterion fixes this problem, but underperforms in the case of TM carbenes. Moreover, the OS assignment in dubious cases exhibit undesirable dependence on the particular choice for orbital localization.

scholarly journals First-principles prediction of redox potentials in transition-metal compounds withLDA+U

2004 ◽  
Vol 70 (23) ◽  
Author(s):  
F. Zhou ◽  
M. Cococcioni ◽  
C. A. Marianetti ◽  
D. Morgan ◽  
G. Ceder
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Transition Metal Compounds ◽  
Redox Potentials ◽  
Metal Compounds

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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