Understanding of Electrochemical Mechanisms for CO2 Capture and Conversion into Hydrocarbon Fuels in Transition-Metal Carbides (MXenes)

ACS Nano ◽  
2017 ◽  
Vol 11 (11) ◽  
pp. 10825-10833 ◽  
Author(s):  
Neng Li ◽  
Xingzhu Chen ◽  
Wee-Jun Ong ◽  
Douglas R. MacFarlane ◽  
Xiujian Zhao ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co2 Capture ◽  
Hydrocarbon Fuels ◽  
Metal Carbides ◽  
Transition Metal Carbides

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>

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 Transition metal carbides as novel materials for CO2 capture, storage, and activation

2016 ◽  
Vol 9 (1) ◽  
pp. 141-144 ◽  
Author(s):  
Christian Kunkel ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Co2 Capture ◽  
Density Functional ◽  
Room Temperature ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Adsorption Desorption ◽  
Low Pressures ◽  
And Storage

Transition metal carbides are posed as promising materials for carbon dioxide (CO2) capture and storage at room temperature and low pressures, as shown by density functional simulations on proper models, and estimates of adsorption/desorption rates. Aside, the activated nature of the adsorbed CO2 opens the path for its conversion into other valuable chemicals.

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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