Oligomerization of Early Transition Metal {M(OH)3}2(μ-C2) Acetylides toward the Formation of [(OH)3MC]n(n= 4, 6) Metalla Carbides:  A Theoretical Study by Density Functional Theory

2000 ◽  
Vol 39 (6) ◽  
pp. 1147-1151 ◽  
Author(s):  
Paola Belanzoni ◽  
Antonio Sgamellotti ◽  
Nazzareno Re ◽  
Carlo Floriani
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Early Transition Metal ◽  
Early Transition

scholarly journals 312 MAX Phases: Elastic Properties and Lithiation

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4098 ◽  
Author(s):  
P.P. Filippatos ◽  
M.A. Hadi ◽  
S.-R.G. Christopoulos ◽  
A. Kordatos ◽  
N. Kelaidis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Elastic Properties ◽  
Density Functional ◽  
Max Phases ◽  
Functional Theory ◽  
Group 13 ◽  
Early Transition Metal ◽  
The Density Functional Theory ◽  
Early Transition

Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

scholarly journals Trends in the Adsorption of Oxygen and Li2O2 on Transition-metal Carbide Surfaces: A Theoretical Study

2019 ◽  
Author(s):  
Polina Tereshchuk ◽  
Diana Golodnitsky ◽  
Amir Natan
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Alkali Metal ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface States ◽  
Transition Metal Carbide ◽  
Metal Carbide ◽  
Functional Theory ◽  
Fundamental Understanding

<div>In this work we performed fundamental investigations of the adsorption of O<sub>2</sub> and Li<sub>2</sub>O<sub>2</sub> molecules on seven transition-metal carbide (TMC) surfaces, which present 3d, 4d, and 5d TM, where TM = Ti, V, Zr, Nb, Mo, Hf and Ta. We employed density functional theory (DFT) with the semilocal meta-GGA SCAN functional. The oxide layer behaves as a passivation layer on the TiC(111), ZrC(111) and MoC(001) systems upon Li<sub>2</sub>O<sub>2</sub> adsorption, but promotes the formation of a Li<sub>1</sub>O<sub>3</sub>TM<sub>1</sub> layer on the VC(111), NbC(111), MoC(111), and HfC(111) surfaces due to the change in stoichiometry which is caused by the first adsorbed Li<sub>2</sub>O<sub>2</sub> molecule. We showed that with increasing the number of the Li<sub>2</sub>O<sub>2</sub> molecules on the TMC surfaces, the contribution of the TMC surface states turns out less important to the adsorption energy of the molecules. After the first layer of Li<sub>2</sub>O<sub>2</sub> it approaches the native crystal values, which occurs faster with the occupation of the TM $d$-bands. This work can make a contribution in fundamental understanding and development of new, TMC-based, catalysts for alkali-metal batteries.</div>

Closoborate-transition metal complexes for hydrogen storage

RSC Advances ◽  
2015 ◽  
Vol 5 (120) ◽  
pp. 99207-99216 ◽  
Author(s):  
Ravinder Konda ◽  
Vijayanand Kalamse ◽  
Amol Deshmukh ◽  
Ajay Chaudhari
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Hydrogen Uptake ◽  
Uptake Capacity ◽  
Functional Theory ◽  
Early Transition Metal ◽  
Moller Plesset

We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6H6) using density functional theory and second order Møller–Plesset method.

Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN2

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31981-31987 ◽  
Author(s):  
Esther Orisakwe ◽  
Bruno Fontaine ◽  
Duncan H. Gregory ◽  
Régis Gautier ◽  
Jean-François Halet
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Functional Theory ◽  
Group 4 ◽  
Structural And Electronic Properties

Thermodynamic, structural, and electronic properties of the layered ternary nitrides AEMN2 (AE = alkaline-earth; M = group 4 transition metal) both with the KCoO2 and α-NaFeO2 structure-types are examined within density-functional theory.

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