First Principles Calculations of the Relative Stability, Structure and Electronic Properties of Two Dimensional Metal Carbides and Nitrides

2014 ◽  
Vol 602-603 ◽  
pp. 527-531 ◽  
Author(s):  
Dan Dan Sun ◽  
Qian Ku Hu ◽  
Jin Feng Chen ◽  
Ai Guo Zhou
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Relative Stability ◽  
Metal Ion ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Max Phases ◽  
Transition Metal Carbides ◽  
Stability Structure

Recently, a number of graphene-like early transition metal carbides and nitrides named as MXenes were fabricated by exfoliating MAX phases in hydrofluoric acid at room temperature. From experiments results and theory calculations, MXenes are promising anode materials in batteries as well as in metal-ion capacitors. To the best of our knowledge, experimental or calculated evidence has been supported the existence of more than 70 MAX phases members. Therefore, many counterparts MXene may be exist. Herein, employing density functional theory (DFT) computations, we have systematically examined the relative stability, structure and electronic properties of a series of two-dimensional metal carbides and nitrides including M2C (M=Sc, Ti, V, Cr, Zr, Nb, Hf, Mo and Ta), M2N (M=Ti, V, Cr, Zr, Hf), M3C2(M=Ti, V, Nb, Ta), Ti3N2, M4C3(M=Ti, V, Nb, Ta) and Ti4N3. The results demonstrate that all MXenes are metallic and have the similarly electronic structure with bulk transition metal carbides and nitrides, indicating that MXene may have superior catalysis and adsorption instead of expensive pure transition metal.

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.

scholarly journals Electronic properties and applications of MXenes: a theoretical review

2017 ◽  
Vol 5 (10) ◽  
pp. 2488-2503 ◽  
Author(s):  
Mohammad Khazaei ◽  
Ahmad Ranjbar ◽  
Masao Arai ◽  
Taizo Sasaki ◽  
Seiji Yunoki
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Materials Science ◽  
Science And Technology ◽  
Max Phase ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Chemical Exfoliation

The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity to materials science and technology.

Microscopic origin of MXenes derived from layered MAX phases

RSC Advances ◽  
2015 ◽  
Vol 5 (32) ◽  
pp. 25403-25408 ◽  
Author(s):  
Zhonglu Guo ◽  
Linggang Zhu ◽  
Jian Zhou ◽  
Zhimei Sun
Keyword(s):  
Transition Metal ◽  
Electronic Devices ◽  
Two Dimensional ◽  
Li Ion Battery ◽  
Metal Carbides ◽  
Max Phases ◽  
Transition Metal Carbides ◽  
Li Ion ◽  
Microscopic Origin

Two-dimensional transition metal carbides/nitrides Mn+1Xns labeled as MXenes derived from MAX phases attract increasing interest due to their promising applications as Li-ion battery anodes, hybrid electro-chemical capacitors and electronic devices.

Flexible two-dimensional Tin+1Cn(n = 1, 2 and 3) and their functionalized MXenes predicted by density functional theories

2015 ◽  
Vol 17 (23) ◽  
pp. 15348-15354 ◽  
Author(s):  
Zhonglu Guo ◽  
Jian Zhou ◽  
Chen Si ◽  
Zhimei Sun
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Two Dimensional ◽  
Li Ion Battery ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Li Ion

Two-dimensional (2D) transition metal carbides/nitrides Mn+1Xnlabeled as MXenes are attracting increasing interest due to promising applications as Li-ion battery anodes and hybrid electro-chemical capacitors.

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).

scholarly journals MXenes: focus on optical and electronic properties and corresponding applications

Nanophotonics ◽  
2020 ◽  
Vol 9 (7) ◽  
pp. 1601-1620
Author(s):  
Yifan Wang ◽  
Yanheng Xu ◽  
Menglei Hu ◽  
Han Ling ◽  
Xi Zhu
Keyword(s):  
Energy Storage ◽  
Transition Metal ◽  
Electronic Properties ◽  
Gas Separation ◽  
2D Materials ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Research Groups ◽  
Transition Metal Carbides ◽  
Optical And Electronic Properties

AbstractThe discovery of graphene, the first two-dimensional (2D) material, has caused an upsurge, as this kind of material revealed a tremendous potential of application in areas such as energy storage, electronics, and gas separation. MXenes are referred to as a family of 2D transition metal carbides, carbonitrides, and nitrides. After the synthesis of Ti3C2 from Ti3AlC2 in 2011, about 30 new compositions have been reported. These materials have been widely discussed, synthesized, and investigated by many research groups, as they have many advantages over traditional 2D materials. This review covers the structures of MXenes, discusses various synthesis routines, analyzes the properties, especially optical and electronic properties, and summarizes their applications and potential, which may give readers an overview of these popular materials.

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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