Theoretical Study of13C and17O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals

1996 ◽  
Vol 100 (9) ◽  
pp. 3359-3367 ◽  
Author(s):  
Yosadara Ruiz-Morales ◽  
Georg Schreckenbach ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Theoretical Study ◽  
Metal Carbonyls ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Transition Metal Carbonyls ◽  
Shielding Tensors

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>

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.

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>

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