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.

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.

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).

The crystal structure and phase stability of the zeta phase in the group VB transition metal carbides: a computational investigation

2019 ◽  
Vol 75 (5) ◽  
pp. 870-879 ◽  
Author(s):  
Christopher R. Weinberger ◽  
Gregory B. Thompson
Keyword(s):  
Crystal Structure ◽  
Transition Metal ◽  
Phase Stability ◽  
Density Functional ◽  
Computational Study ◽  
Equilibrium Phase ◽  
Tantalum Carbide ◽  
High Fracture Toughness ◽  
Metal Carbides ◽  
Transition Metal Carbides

The crystal structure and composition of the zeta phase in the group VB transition metal carbides are not completely understood despite decades of experimental studies. As such, the phase rarely appears on phase diagrams of the group VB transition metal carbides. There is currently renewed interest in this phase, as tantalum carbide composites exhibit high fracture toughness in the presence of this phase. This work extends the initial computational study using density functional theory of the phase stability of the zeta phase in the tantalum carbide system, where the tantalum carbide zeta-phase crystal structure and stability were determined, to the niobium and vanadium carbides. It is shown that the zeta phases in the three systems share the same crystal structure and it is an equilibrium phase at low temperatures. The carbon atom ordering in the three different phases is explored and it is demonstrated that the zeta phase in the tantalum carbides prefers to order carbon atoms differently than in the niobium and vanadium carbide zeta phases. Finally, the properties of this crystal are computed, including elastic constants, electronic densities of states and phonon dispersion curves, to illustrate that this crystal structure is similar to other transition metal carbides.

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>

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped
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