Todas as Publicações do INCT-MI

@article{LUCCHETTI2024108461,

title = {Cerium doped graphene-based materials towards oxygen reduction reaction catalysis},

author = {Lanna E. B. Lucchetti and Pedro A. S. Autreto and Mauro C. Santos and James M. de Almeida},

url = {https://www.sciencedirect.com/science/article/pii/S2352492824004410},

doi = {https://doi.org/10.1016/j.mtcomm.2024.108461},

issn = {2352-4928},

year  = {2024},

date = {2024-02-26},

urldate = {2024-02-26},

journal = {Materials Today Communications},

volume = {38},

pages = {108461},

abstract = {With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work investigates cerium-doped graphene-based materials as catalysts for this process with density functional theory calculations. The electrochemical performance of Ce-doped graphene was assessed within the computation hydrogen electrode framework. Our findings reveal that Ce doping, especially when synergized with an oxygen atom, shows improved catalytic activity and selectivity. For instance, Ce doping in combination with an oxygen atom, located near a border, can be selective for the 2-electron pathway. Overall, the combination of Ce doping with structural defects and oxygenated functions lowers the reaction free energies for the oxygen reduction compared to pure graphene, and consequently, might improve the catalytic activity. This research sheds light from a computational perspective on Ce-doped carbon materials as a sustainable alternative to traditional costly metal-based catalysts, offering promising prospects for green energy technologies and electrochemical applications.},

keywords = {Cerium, Density functional theory, Graphene, Oxygen reduction reaction},

pubstate = {published},

tppubtype = {article}

}

@article{ANDELKOVIC2023115607,

title = {Wave-packet propagation in a graphene geometric diode},

author = {M. Andelkovic and Kh. Yu. Rakhimov and A. Chaves and G. R. Berdiyorov and Milorad V. Milošević},

url = {https://www.sciencedirect.com/science/article/pii/S1386947722004301},

doi = {https://doi.org/10.1016/j.physe.2022.115607},

issn = {1386-9477},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {147},

pages = {115607},

abstract = {Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes.},

keywords = {Continuum Dirac model, Graphene, Graphene geometric diode, Transmission probabilities, Wave packet propagation},

pubstate = {published},

tppubtype = {article}

}