Atomistic simulations on the carbidisation processes in Pd nanoparticles

Kordatos, Apostolos; Mohammed, Khaled M. H.; Vakili, Reza; Goguet, Alexandre; Manyar, Haresh; Gibson, Emma K.; Carravetta, Marina; Wells, Peter P.; Skylaris, Chris‐Kriton

doi:10.1039/d2ra07462a

Cited by 3 publications

(2 citation statements)

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“…[12,14,15,[22][23][24] Carbon containing feed molecules adsorb onto the palladium, dissociate, and the carbon atoms are inserted into the FCC lattice of the reduced palladium particle. [12,[25][26][27][28] DFT calculations by Garcia-Mota show carbide formation at surface step sites first. [29] Gradual dissolution of this carbon through the lattice initially causes a subsurface and eventually a bulk carbide like phase.…”

Section: Introductionmentioning

confidence: 99%

“…Palladium carbide can be formed on exposure to CO and some hydrocarbons at elevated temperatures [12,14,15,22–24] . Carbon containing feed molecules adsorb onto the palladium, dissociate, and the carbon atoms are inserted into the FCC lattice of the reduced palladium particle [12,25–28] . DFT calculations by Garcia‐Mota show carbide formation at surface step sites first [29] .…”

Section: Introductionmentioning

confidence: 99%

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Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

Costley‐Wood,

Mohammed,

Carravetta

et al. 2023

ChemCatChem

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The reactions under which interstitial structures of Pd form are profoundly important and prevalent in catalysis; the formation and stability of Pd hydride structures are well understood, however, interstitial structures of the carbide and nitride are relatively under explored. This work reports a systematic study of the formation and stability of PdCx and PdNx at elevated temperatures and different atmospheres using in situ Pd L3 edge XANES spectroscopy. These studies were further complemented by the application of 14N MAS‐NMR experiments and computational DFT investigations. The experiments confirmed that PdCx was significantly more stable than PdNx; 14N MAS‐NMR provided direct confirmation on the formation of the nitride, however, the XANES studies evidenced very limited stability under the conditions employed. Moreover, the results suggest that the formation of the nitride imparts some structural changes that are not entirely reversible under the conditions used in these experiments. This work provides important insights into the stability of interstitial structures of Pd and the conditions in which they could be employed for directed catalytic processes.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

Costley‐Wood,

Mohammed,

Carravetta

et al. 2023

ChemCatChem

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The importance of Pd carbide formation for reactions with ethene and other organic molecules

Bowker

2024

Catalysis Today

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Modelling and Simulations of Nanomaterials

Sharma,

Sharma

2024

Nanotechnology: A Quick Guide to Materials and Technologies

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In view of the progression in the field of science to investigate the evolution of nanomaterial and their applications, the research seems to have been limited in providing a complete understanding of the fabrication conditions and characterizations primarily on the basis of experimental methods. The computational approaches are found to be more effective in predicting the growth conditions and the relative characterizations for the required structure. Moreover, the software counterpart for the design of structure is considered one of the most convenient approaches to estimate the process conditions in a well define way before proceeding with the complexities of the experimental trials. Another aspect of accepting the computation approach is to understand and explore the expected outcome from a structural analysis. In the present chapter, the key role of modelling and simulations in the advanced research and development at the structural level of the nanomaterial and the nanomaterial-based devices has been discussed in order to provide a guide to choose and explore a variety of software and theories for simulating or design.

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Atomistic simulations on the carbidisation processes in Pd nanoparticles

Abstract: The carbidisation mechanisms in PdCx nanoparticles are investigated through DFT. Insights on the preferential migration pathways from the surface to the interior are obtained towards the maximum interstitial C concentration.

Cited by 3 publications

References 38 publications

Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis

The importance of Pd carbide formation for reactions with ethene and other organic molecules

Modelling and Simulations of Nanomaterials

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