scholarly journals Hydrogen adsorption on transition metal carbides: a DFT study

2019 ◽  
Vol 21 (10) ◽  
pp. 5335-5343 ◽  
Author(s):  
Fabrizio Silveri ◽  
Matthew G. Quesne ◽  
Alberto Roldan ◽  
Nora H. de Leeuw ◽  
C. Richard A. Catlow
Keyword(s):  
Transition Metal ◽  
Hydrogen Adsorption ◽  
Dft Study ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Catalytic Behaviour

This work investigates the hydrogenation of the surfaces of those materials and its relationship with the catalytic behaviour of these materials.

Spot the difference: hydrogen adsorption and dissociation on unsupported platinum and platinum-coated transition metal carbides

2021 ◽  
Author(s):  
Andrey A. Koverga ◽  
Elizabeth Florez ◽  
Carlos Jimenez-Orozco ◽  
Jose Rodriguez
Keyword(s):  
Heterogeneous Catalysis ◽  
Transition Metal ◽  
Hydrogen Adsorption ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Hydrogenation Reactions ◽  
The Difference ◽  
Adsorption And Dissociation

Hydrogenation reactions are involved in several processes in heterogeneous catalysis. Platinum is the best-known catalyst, however, there are limitations to its practical use. Therefore, it is necessary to explore alternative...

Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study

2016 ◽  
Vol 18 (48) ◽  
pp. 32937-32943 ◽  
Author(s):  
Xingzhu Chen ◽  
Zhouzhou Kong ◽  
Neng Li ◽  
Xiujian Zhao ◽  
Chenghua Sun
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Li Ion Batteries ◽  
Metal Carbides ◽  
Black Line ◽  
Transition Metal Carbides ◽  
Migration Pathway ◽  
Energy Profiles ◽  
Li Ion ◽  
Red Line

The Li migration pathway and the corresponding energy profiles on the C-side (black line) and the N-side (red line) of MXene.

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

Explaining stability of transition metal carbides – and why TcC does not exist

RSC Advances ◽  
2016 ◽  
Vol 6 (20) ◽  
pp. 16197-16202 ◽  
Author(s):  
Qinggao Wang ◽  
Konstantin E. German ◽  
Artem R. Oganov ◽  
Huafeng Dong ◽  
Oleg D. Feya ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Carbides ◽  
Transition Metal Carbides

A simple understanding on the trend of stability for transition metal carbides.

ZrO2 removing reactions of Groups IV–VI transition metal carbides in ZrB2 based composites

2011 ◽  
Vol 31 (3) ◽  
pp. 421-427 ◽  
Author(s):  
Ji Zou ◽  
Guo-Jun Zhang ◽  
Shi-Kuan Sun ◽  
Hai-Tao Liu ◽  
Yan-Mei Kan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Carbides ◽  
Transition Metal Carbides

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.

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