Intrinsic Properties Affecting the Catalytic Activity of 3d Transition-Metal Carbides in Li–O2 Battery

2018 ◽  
Vol 122 (31) ◽  
pp. 17812-17819 ◽  
Author(s):  
Yingying Yang ◽  
Yuan Qin ◽  
Xiaowan Xue ◽  
Xudong Wang ◽  
Man Yao ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Carbides ◽  
Intrinsic Properties ◽  
Transition Metal Carbides

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

DMFCs with Enhanced Catalytic Activity and Durability Using Transition-Metal Carbides as Catalyst Support

2019 ◽  
Vol 33 (1) ◽  
pp. 2027-2034 ◽  
Author(s):  
K.G. Nishanth ◽  
P. Sridhar ◽  
S. Pitchumani ◽  
Ashok Shukla
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Catalyst Support ◽  
Metal Carbides ◽  
Transition Metal Carbides

scholarly journals Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis

2022 ◽  
Author(s):  
Hector Prats ◽  
Michail Stamatakis
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Metal Clusters ◽  
High Catalytic Activity ◽  
Metal Nanoclusters ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Structure Of Metal ◽  
Catalytically Active

Novel research avenues have been explored over the last decade on the use of transition metal carbides (TMCs) as catalytically active supports for metal nanoclusters, which display high catalytic activity...

scholarly journals Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis

2021 ◽  
Author(s):  
Hector Prats ◽  
Michail Stamatakis
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Electron Density ◽  
High Throughput Screening ◽  
Density Functional ◽  
Metal Cluster ◽  
High Catalytic Activity ◽  
Metal Carbides ◽  
Oxide Supports ◽  
Transition Metal Carbides

Novel research avenues have been explored over the last decade on the use of transition metal carbides (TMCs) as catalytically active supports for metal nanoclusters, which display high catalytic activity despite the poor reactivity (or even inertness) of the bulk metal. It has been postulated that TMCs polarise the electron density of adsorbed metal particles in such a way that their catalytic activity ends up being superior to those dispersed on more traditional metal oxide supports. Herein, we investigate the structural and electronic properties of small clusters of precious metals (Rh, Pd, Pt and Au) and more affordable metals (Co, Ni and Cu) supported on TMCs with 1:1 stoichiometry (TiC, ZrC, HfC, VC, NbC, TaC, MoC and WC) by means of periodic Density Functional Theory calculations. Our high-throughput screening studies indicate that it is possible not only to have strongly bonded and stably dispersed metal nanoparticles on TMC surfaces, but also to manipulate their charge by carefully selecting elements with desired electronegativity for the host TMC and the metal cluster. By doing so, it is possible to tune the amount of charge density on the cluster hollow sites, which can facilitate the bonding of certain molecules. Moreover, we identify Pt, Pd and Rh clusters supported on hexagonal TMC (001) facets as the candidates with the highest potential catalytic activity -as estimated by the significant polarisation of the cluster electron density- and stability -as quantified by the strongly negative values of adsorption energy per atom and formation energy-.

scholarly journals Bulk and surface properties of metal carbides: implications for catalysis

2018 ◽  
Vol 20 (10) ◽  
pp. 6905-6916 ◽  
Author(s):  
Matthew G. Quesne ◽  
Alberto Roldan ◽  
Nora H. de Leeuw ◽  
C. Richard A. Catlow
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Surface Properties ◽  
Rock Salt ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Formation Energies ◽  
Comprehensive Study

We present a comprehensive study of the bulk and surface properties of transition metal carbides with rock salt structures and discuss their formation energies, electronic structure and potential catalytic activity.

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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