Listar por autoría "e9aec192-7e55-47fc-a864-3fcb7643ea4f"
Mostrando ítems 1-20 de 23
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A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation
da Silveira Lacerda, Luis Henrique; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. Elsevier (2021-10-18)Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the ... -
A Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface
Lipsky, Felipe; da Silveira Lacerda, Luis Henrique; Gracia, Lourdes; G Foschiani, Beatriz; Assis, Marcelo de; Oliva, Mónica; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. American Chemical Society (2023-12-07)Herein, we report a study of Ag3PO4 microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we ... -
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
Barrionuevo, Manoel; Andres, Juan; San-Miguel, Miguel A. Frontiers Media (2022)In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... -
Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor
Gouveia, Amanda; Alvarez Roca, Roman; Guerra Macedo, Nadia; Cavalcante, Laécio Santos; Longo, Elson; San-Miguel, Miguel A.; Altomare, Angela; DA SILVA, GILMAR SILVÉRIO; Andres, Juan Elsevier (2022-11-18)Silver tungstate (Ag2WO4) based materials are intensively studied because of their unique chemical and physical properties. Ag2WO4 polymorphs present discrete and intrinsically complex architectures due to a multifaceted ... -
Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV?2 and Other Important Public Health Pathogens
Ribeiro , Lara Kelly; Assis, Marcelo de; R. Lima, Lais; Coelho, Dyovani; Gonçalves, Mariana O.; Paiva, Robert; Moraes, Leonardo N; Fogaça de Almeida, Lauana; Lipsky, Felipe; San-Miguel, Miguel A.; Mascaro, Lucia; Grotto, Rejane Maria Tommasini; Sousa, Cristina P; Rosa, Ieda; Cruz, Sandra A; Andres, Juan; Longo, Elson American Chemical Society (2021-09-21)The current unprecedented coronavirus pandemic (COVID-19) is increasingly demanding advanced materials and new technologies to protect us and inactivate SARS-CoV-2. In this research work, we report the manufacture of Ag3PO4 ... -
Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance
Faccin, Giovani M.; San-Miguel, Miguel A.; Andres, Juan; Longo, Elson; da Silva, Edison American Chemical Society (2017-03)Motivated by recent transmission electron microscopy (TEM) experiments on α-Ag2WO4, the coalescence process of Ag nanoparticles (NPs) is investigated using molecular dynamics (MD) simulations. These Ag NPs are formed by ... -
Connecting morphology and photoluminescence emissions in β-Ag2MoO4 microcrystals
Teodoro , Vinícius; Gouveia, Amanda; Machado, Thales Rafael; Barrios Trench, Aline; jacomaci, natalia; Assis, Marcelo de; Marques, Gilmar Eugenio; Daldin Teodoro, Marcio; San-Miguel, Miguel A.; Andres, Juan; Bettini, Jefferson; Longo, Elson Elsevier (2021-10-23)This work elucidates the morphology-photoluminescence (PL) emission relationships, based on experimental and calculated results, on β-Ag2MoO4 samples synthesized by microwave-assisted hydrothermal method. It was shown that ... -
Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles
da Silva, Edison; Faccin, Giovani M.; Machado, Thales Rafael; Guerra Macedo, Nadia; Assis, Marcelo de; Maya Johnson, Santiago; Sczancoski, Júlio César; Andres, Juan; Longo, Elson; San-Miguel, Miguel A. American Chemical Society (2019-04)A complementary combination of long-time atomistic molecular dynamics simulations and real-time transmission electron microscopy (TEM) images has been utilized for unraveling, at an atomic resolution, the nature of the ... -
Disclosing the Biocide Activity of α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) Solid Solutions
Llusar, Rosa; Andres, Juan; Gouveia, Amanda; Guillamón, Eva; Sorribes, Iván; Pereira, Paula; Foggi, Camila Cristina; Pinatti, Ivo M; Cabral, Luís; San-Miguel, Miguel A.; Vergani, Carlos; Simões, Alexandre; Silva, Edison; Cavalcante, Laécio Santos; Longo, Elson MDPI (2022-09-11)n this work, α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant Staphylococcus aureus) and antifungal (against Candida albicans) activities are reported. A plethora of ... -
Electron beam irradiation for the formation of thick Ag film on Ag3PO4
Costa, João Paulo; Assis, Marcelo de; Teodoro , Vinícius; Rodrigues, André; Foggi, Camila Cristina; San-Miguel, Miguel A.; Carmo, João; Andres, Juan; Longo, Elson Royal Society of Chemistry (2020)This study demonstrates that the electron beam irradiation of materials, typically used in characterizationmeasurements, could be employed for advanced fabrication, modification, and functionalization ofcomposites. We ... -
Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
Da Silva Pereira, Wyllamanney; Andres, Juan; Gracia, Lourdes; San-Miguel, Miguel A.; da Silva, Edison; Longo, Elson; Longo, V. M. Royal Society of Chemistry (2015)Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of ... -
Evidence for the formation of metallic In after laser irradiation of InP
Cabral, Luís; Andres, Juan; Machado, Thales Rafael; Picinin, Adalberto; Rino, José Pedro; Lopez-Richard, Victor; Longo, Elson; Gouveia, Amanda; Marques, Gilmar Eugenio; da Silva, Edison; San-Miguel, Miguel A. AIP Publishing (2019-07-12)Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we ... -
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first-principles calculations
Andres, Juan; Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; Faccin, Giovani M.; da Silva, Edison; Henrique Pereira, Douglas; San-Miguel, Miguel A. Wiley (2017-12)The formation of Ag nanoparticles is currently a topic subject to a great deal of research because they are excellent materials with many technological applications. Recently, the formation of Ag nanoparticles on α‐Ag2WO4 ... -
Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation
Cabral, Luís; Andres, Juan; Longo, Elson; San-Miguel, Miguel A.; da Silva, Edison MDPI (2022-06-01)Laser irradiation of materials induces changes in their structure and functional properties. In this work, lattice heating and electronic excitation on silver bromide (AgBr), provoked by femtosecond laser irradiation, ... -
In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles
San-Miguel, Miguel A.; da Silva, Edison; Zanetti, Sonia M.; Cilense, Mário; Fabbro, Maria T.; Gracia, Lourdes; Andres, Juan; Longo, Elson IOP Publishing Ltd (2016-04)Exploiting the plasmonic behavior of Ag nanoparticles grown on α-Ag2WO4 is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic ... -
Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments
Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; San-Miguel, Miguel A.; Andres, Juan Elsevier (2021-02-15)Morphology control of multifunctional semiconductor materials is a significant topic since it directly impacts the physical and chemical properties in catalysis, photonics, energy conversion, and other applications. ... -
Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations
Gouveia, Amanda; Assis, Marcelo de; Ribeiro , Lara Kelly; Brandão Lima, Aline Estefany; de Oliveira Gomes, Eduardo; Souza, Daniele; Galvão Gobato, Yara; Rosa, Ieda; Luz Jr, Geraldo; Guillamón, Eva; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. Elsevier (2022-10-15)In this work, the impact of the doping process on the photoluminescence emission of CaWO4 as a function of the concentration of Eu3+ cation (0.01 mol%, 0.02 mol%, 0.04 mol%, 0.06 mol%, 0.08 mol%, and 0.10 mol%) is discussed ... -
Selective Synthesis of α-, β-, and γ-Ag2WO4 Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials
Alvarez Roca, Roman; Gouveia, Amanda; Foggi, Camila Cristina; Santana Lemos, Pablo; Gracia, Lourdes; da Silva, Luís; Vergani, Carlos; San-Miguel, Miguel A.; Longo, Elson; Andres, Juan American Chemical Society (2021-01-18)Silver tungstate (Ag2WO4) shows structural polymorphism with different crystalline phases, namely, orthorhombic, hexagonal, and cubic structures that are commonly known as α, β, and γ, respectively. In this work, these ... -
Structure, optical properties, and photocatalytic activity of α-Ag2W0.75Mo0.25O4
Penha, M.D.; Gouveia, Amanda; Teixeira, Mayara Mondego; De Oliveira, R. C.; Assis, Marcelo de; Sambrano, J. R.; Yokaichya, F.; Santos, C. C.; Gonçalves, R. F.; Siu Li, Maximo; San-Miguel, Miguel A.; Andres, Juan; Longo, Elson Elsevier (2020-07-23)This article describes the synthesis of α-Ag2W0.75Mo0.25O4 using a coprecipitation method followed by microwave irradiation for different times. The samples were characterized using X-ray and neutron diffractions with ... -
Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation
Assis, Marcelo de; Foggi, Camila Cristina; Teodoro , Vinícius; De Campos da Costa, Joao Paulo; Silva, Carlos Eduardo; Robeldo, Thaiane; Caperucci, Priscila Fernanda; Vergani, Carlos; Borra, Ricardo Carneiro; Sorribes, Iván; Gouveia, Amanda; San-Miguel, Miguel A.; Andres, Juan; Longo, Elson Elsevier (2021-04-15)In this work, we present a joint experimental and theoretical study towards unveiling the photocatalytic (photodegradation of Rhodamine B), the antifungal (towards Candida glabrata) and cytotoxicity (against the L929 cell ...