Publications by authors named "Carina S T Peraca"
Article Synopsis
- Improving cerium oxide (CeO2) catalytic performance for methane (CH4) activation can be achieved by blending with other oxides and varying particle sizes.
- This study uses theoretical methods, including density functional theory, to analyze how CH4 dehydrogenation occurs on (La2Ce2O7)n clusters of different sizes.
- Key findings show that the binding energies and adsorption strength of CH3 and H species depend on the coordination of the adsorption site and the chemical environment, with stronger binding leading to lower activation energy barriers for the reaction.
Knowledge about the appropriate indicators to point out the best components in a catalytic process is a basic prerequisite for obtaining insights into optimized reactions as, for example, in the chemical vapour deposition method, which enables the growth of carbon nanotubes. In this work, we report a density functional theory study of 13-atom transition-metal nanoclusters interacting with (5,0) zigzag and (3,3) armchair carbon nanotube fragments, considering all transition-metal species from the periodic table as possible candidates for the chemical vapour deposition method. The icosahedral configuration was found to be a good model to simulate the seed of nucleation in the case of the short carbon nanotube fragments that are initially formed during the growth process.
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