scholarly journals Double Transition Metal Carbides MXenes (D-MXenes) as Promising Electrocatalysts for Hydrogen Reduction Reaction: Ab Initio Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Neng Li ◽  
Zhoulan Zeng ◽  
Youwei Zhang ◽  
Xingzhu Chen ◽  
Zhouzhou Kong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Reduction ◽  
Reduction Reaction ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Double Transition

scholarly journals Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

2018 ◽  
Vol 1 (5) ◽  
pp. 2029-2035 ◽  
Author(s):  
Chongze Hu ◽  
Jingsong Huang ◽  
Bobby G. Sumpter ◽  
Efstathios Meletis ◽  
Traian Dumitrică
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Nanocomposite Coating ◽  
Metal Carbides ◽  
Transition Metal Carbides

scholarly journals An ab Initio Study of the Energetics for Interfaces between Group V Transition Metal Carbides and bcc Iron

2006 ◽  
Vol 46 (10) ◽  
pp. 1523-1531 ◽  
Author(s):  
Soon-Hyo Chung ◽  
Heon-Phil Ha ◽  
Woo-Sang Jung ◽  
Ji-Young Byun
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Metal Carbides ◽  
Group V ◽  
Transition Metal Carbides ◽  
Bcc Iron

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,...

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