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

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 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.

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 Platinum supported on early transition metal carbides: Efficient electrocatalysts for methanol electro-oxidation reaction in alkaline electrolyte

2021 ◽  
Vol 406 ◽  
pp. 126670
Author(s):  
Olabode T. Ajenifujah ◽  
Amideddin Nouralishahi ◽  
Sarah Carl ◽  
Shawn C. Eady ◽  
Zhao Jiang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxidation Reaction ◽  
Alkaline Electrolyte ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
Electro Oxidation ◽  
Early Transition

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.

Transition Metal Carbides and Nitrides as Catalysts for Thermochemical Reactions

2021 ◽  
Author(s):  
Zhexi Lin ◽  
Steven R. Denny ◽  
Jingguang G. Chen
Keyword(s):  
Transition Metal ◽  
Metal Carbides ◽  
Transition Metal Carbides

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

scholarly journals Flame-retardant MXene/Polyimide Film with Outstanding Thermal and Mechanical Properties Based on the Secondary Orientation Strategy

2021 ◽  
Author(s):  
Yue Zhu ◽  
Qingyu Peng ◽  
Haowen Zheng ◽  
Fuhua Xue ◽  
Pengyang Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Transition Metal ◽  
Mechanical Performance ◽  
Polyimide Film ◽  
Polymeric Films ◽  
Two Dimensional ◽  
Thermal And Mechanical Properties ◽  
Metal Carbides ◽  
Transition Metal Carbides

With the development of multifunction and miniaturization in modern electronics, polymeric films with strong mechanical performance and high thermal conductivity are urgently needed. Two-dimensional transition metal carbides and nitrides (MXenes)...

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