@article{nokey,

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

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

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

doi = {2024.108461},

year  = {2024},

date = {2024-02-23},

urldate = {2024-02-23},

journal = {Materials Today Communications},

volume = {38},

number = {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 = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Hydrogen peroxide electrogeneration from O2 electroreduction: A review focusing on carbon electrocatalysts and environmental applications},

author = {Aline B. Trench and Caio Machado Fernandes and João Paulo C. Moura and Lanna E.B. Lucchetti and Thays S. Lima and Vanessa S. Antonin and James M. de Almeida and Pedro Alves da Silva Autreto and Irma Robles and Artur J. Motheo and Marcos R.V. Lanza and Mauro C. Santos },

url = {https://www.sciencedirect.com/science/article/pii/S0045653524003497},

doi = {2024.141456},

year  = {2024},

date = {2024-02-15},

journal = {Chemosphere},

volume = {352},

pages = {141456},

abstract = {Hydrogen peroxide (H2O2) stands as one of the foremost utilized oxidizing agents in modern times. The established method for its production involves the intricate and costly anthraquinone process. However, a promising alternative pathway is the electrochemical hydrogen peroxide production, accomplished through the oxygen reduction reaction via a 2-electron pathway. This method not only simplifies the production process but also upholds environmental sustainability, especially when compared to the conventional anthraquinone method. In this review paper, recent works from the literature focusing on the 2-electron oxygen reduction reaction promoted by carbon electrocatalysts are summarized. The practical applications of these materials in the treatment of effluents contaminated with different pollutants (drugs, dyes, pesticides, and herbicides) are presented. Water treatment aiming to address these issues can be achieved through advanced oxidation electrochemical processes such as electro-Fenton, solar-electro-Fenton, and photo-electro-Fenton. These processes are discussed in detail in this work and the possible radicals that degrade the pollutants in each case are highlighted. The review broadens its scope to encompass contemporary computational simulations focused on the 2-electron oxygen reduction reaction, employing different models to describe carbon-based electrocatalysts. Finally, perspectives and future challenges in the area of carbon-based electrocatalysts for H2O2 electrogeneration are discussed. This review paper presents a forward-oriented viewpoint of present innovations and pragmatic implementations, delineating forthcoming challenges and prospects of this ever-evolving field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{,

title = {Sodium niobate microcubes decorated with ceria nanorods for hydrogen peroxide electrogeneration: An experimental and theoretical study},

author = {Vanessa S. Antonin and Lanna E.B. Lucchetti and Felipe M. Souza and Victor S. Pinheiro and João Paulo C. Moura and Aline B. Trench and James M. de Almeida and Pedro Alves da Silva Autreto and Marcos R.V. Lanza and Mauro C. Santos},

url = {https://www.sciencedirect.com/science/article/pii/S092583882302666X},

doi = {171363},

year  = {2023},

date = {2023-11-25},

urldate = {2023-11-25},

journal = {Journal of Alloys and Compounds},

volume = {965},

abstract = {The present work investigates the catalytic activity of NaNbO3 microcubes decorated with CeO2 nanorods on carbon (1 %, 3 %, 5 %, and 10 % w/w) for H2O2 electrogeneration. The crystalline phases and the morphology of the materials were identified with scanning electron microscopy, transmission electron microscopy, X‐ray diffraction and X-ray Photoelectronic spectroscopy. Contact angle measurements were performed to characterize the hydrophilicity of each material. The H2O2 electrogeneration was assessed by oxygen reduction reaction using the rotating ring-disk electrode technique. Electrochemical characterization results shown an enhancement on the H2O2 electrogeneration by NaNbO3 @CeO2/C-based materials compared to what was obtained with pure Vulcan XC72. The 1 % NaNbO3 @CeO2/C electrocatalyst presented the lower starting potential for the ORR and a 2.3 electron transfer, favoring the 2-electron mechanism and providing a higher H2O2 electrogeneration rate. Also, the enhancement of oxygen-containing functional groups showed the potential to comprehensively tune properties and optimize active sites and, consequently, increases the H2O2 electrogeneration. Density functional theory calculations indicated that NaNbO3 and CeO2 surfaces have a similar low theoretical overpotential for this reaction and that CeO2 improves the catalyst facilitating the electron transfer. These results indicate that NaNbO3 @CeO2/C-based electrocatalysts are promising materials for in situ H2O2 electrogeneration.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Unravelling catalytic activity trends in ceria surfaces toward the oxygen reduction and water oxidation reactions},

author = {Lanna E.B. Lucchetti and Pedro Alves da Silva Autreto and James M. de Almeida and Mauro C. Santos and Samira Siahrostami},

url = {https://pubs.rsc.org/en/content/articlehtml/2023/re/d3re00027c},

doi = {D3RE00027C},

year  = {2023},

date = {2023-03-03},

journal = {Reaction Chemistry & Engineering},

volume = {8},

pages = {1285-1293},

abstract = {Improved catalysts are critical for more environmentally friendly, and long-term oxygen electrochemical reactions. Computational catalysis can provide atomic level information that is critical for optimizing the next generation of electrocatalysts. It has been demonstrated that by varying the exposed planes, the catalytic performance of metallic oxides can be tuned. Herein, we investigate the role of CeO2 surface orientations (100), (110), (111), (221), and (331) in enhancing catalytic activity toward various oxygen electrochemical reactions ranging from 4- and 2-electron oxygen reduction reactions (ORR) to 4-, 2- and 1-electron water oxidation reactions (WOR) using density functional theory (DFT) calculations in conjunction with the computational hydrogen electrode. Our results indicate that the CeO2(100) facet is the most promising for 4-electron ORR, with a theoretical limiting potential of 0.52 V. We also show that the presence of oxygen vacancies can enhance the 4-electron ORR activity of the CeO2(110) and CeO2(111) surfaces. Besides, CeO2(100) is selective for the 4-electron WOR while CeO2(110) and CeO2(111) are selective for the 2-electron and 1-electron WOR, respectively. Oxygen vacancies shift all the above three facets towards the 4-electron WOR. This work sheds light on the role of different ceria facets in various oxygen electrochemical reactions which is critical for developing better catalysts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}