Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory

2011 ◽  
Vol 111 (15) ◽  
pp. 4276-4287 ◽  
Author(s):  
Satyender Goel ◽  
Artëm E. Masunov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Binding Energies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Dissociation Curves

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

2015 ◽  
Vol 17 (7) ◽  
pp. 5000-5005 ◽  
Author(s):  
Eunjeong Yang ◽  
Hyunjun Ji ◽  
Jaehoon Kim ◽  
Heejin Kim ◽  
Yousung Jung
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Properties ◽  
Anode Materials ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sodium Batteries

MXenes are predicted to be a family of promising Na anode materials with desirable electrochemical properties using density functional theory.

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

Bulk (in)stability as a possible source of surface reconstruction

2020 ◽  
Vol 22 (34) ◽  
pp. 19249-19253
Author(s):  
Marc Figueras ◽  
Anabel Jurado ◽  
Ángel Morales-García ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Energy ◽  
Surface Reconstruction ◽  
Density Functional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Stable Polymorph

A density functional theory-based study shows that surface energy stabilization reconstruction mechanisms of transition metal carbides and nitrides occur when featuring a crystal structure different from most stable polymorph, and driven by its instablity.

scholarly journals Stacking stability and sliding mechanism in weakly bonded 2D transition metal carbides by van der Waals force

RSC Advances ◽  
2017 ◽  
Vol 7 (88) ◽  
pp. 55912-55919 ◽  
Author(s):  
H. Zhang ◽  
Z. H. Fu ◽  
D. Legut ◽  
T. C. Germann ◽  
R. F. Zhang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sliding Mechanism ◽  
The Stability

The stability of the stacked two-dimensional (2D) transition metal carbides and their interlayered friction in different configurations are comparatively studied by means of density functional theory (DFT).

Density Functional Theory Study of the Interaction of Nitric Oxide with 3D Transition Metal Dimers

2014 ◽  
Vol 804 ◽  
pp. 145-148 ◽  
Author(s):  
Jing Nie ◽  
Rui Jie Li ◽  
Li Jun He ◽  
Jin Li
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Transition Metal ◽  
Periodic Table ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Binding Energies ◽  
Functional Theory ◽  
Experimental Values ◽  
The Right

Density-functional theory (DFT) has been used to calculate the interaction of nitric oxide with 3d metal dimers (scandium through zinc) and determine the ground-state geometrical configurations and vibrational frequencies. Results are compared to the relevant experimental values and to other theoretical investigations when available, and the overall agreement has been obtained. On going from left to right side of the Periodic Table, the preference for the coordination mode of NO to transition-metal dimers is from side-on-bonded mode (Sc, Ti, V), via semibridging (Cr), to end-on-bonded mode (Mn, Fe, Co, Ni, Cu). The N-O stretching vibrational frequencies in the ground states of M2NO (M = Sc to Zn) increase generally from the left to the right side of the Periodic Table, whereas the N-O bond lengths decrease generally. The binding energies exhibit an overall decrease trend. These general trends in the interaction of nitric oxide with 3d metal dimers mirror the main features of NO adsorption on transition metal surfaces.

Computational design of double transition metal MXenes with intrinsic magnetic properties

2022 ◽  
Author(s):  
Yinggan Zhang ◽  
Zhou Cui ◽  
Baisheng Sa ◽  
Naihua Miao ◽  
Jian Zhou ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structural Diversity ◽  
Computational Design ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Spin Polarized ◽  
Double Transition

Two-dimensional transition metal carbides (MXenes) have a great potential to achieve intrinsic magnetism due to their available chemical and structural diversity. In this work, by spin-polarized density functional theory calculations,...

Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

2018 ◽  
Author(s):  
Marti Lopez ◽  
Luke Broderick ◽  
John J Carey ◽  
Francesc Vines ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co2 Capture ◽  
Density Functional ◽  
Deep Understanding ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Adsorption Sites ◽  
Surface Metal ◽  
A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

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