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.

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>

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.

Non-layer transition metal carbides for energy conversion and storage

Carbon ◽  
2021 ◽  
Vol 183 ◽  
pp. 1013
Author(s):  
Yin-hong Gao ◽  
Xu Nan ◽  
Yao Yang ◽  
Bing Sun ◽  
Wen-li Xu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Energy Conversion ◽  
Metal Carbides ◽  
Layer Transition ◽  
Transition Metal Carbides ◽  
Energy Conversion And Storage ◽  
And Storage

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

2021 ◽  
Author(s):  
Dong Tian ◽  
Steven R. Denny ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Shyam Kattel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Studies ◽  
Metal Carbides ◽  
Functional Theory ◽  
Future Outlook ◽  
Transition Metal Carbides

This review summarizes density functional theory (DFT) studies of TMCs and TMNs as electrocatalysts. It provides atomistic details of HER, OER, ORR, N2RR and CO2RR and also presents a future outlook in designing TMCs and TMNs based electrocatalysts.

scholarly journals Tuning transition metal carbide activity by surface metal alloying: a case study on CO2capture and activation

2018 ◽  
Vol 20 (34) ◽  
pp. 22179-22186 ◽  
Author(s):  
Martí López ◽  
Luke Broderick ◽  
John J. Carey ◽  
Francesc Viñes ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
State Of The Art ◽  
Transition Metal Carbide ◽  
Metal Carbide ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
Surface Metal

The CO2capture and activation on early transition metal carbides can be fine-tuned by surface doping of similar metals as evidenced by state-of-the-art density functional simulations of the adsorption and desorption rates on suited models.

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
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