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

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>

scholarly journals Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001)

2020 ◽  
Vol 124 (29) ◽  
pp. 15969-15976 ◽  
Author(s):  
Martí López ◽  
Francesc Viñes ◽  
Michael Nolan ◽  
Francesc Illas
Keyword(s):  
Transition Metal ◽  
Co2 Adsorption ◽  
Metal Carbides ◽  
Transition Metal Carbides
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