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.

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
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