Výsledky vyhledávání - "Lucas G. Verga"

Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes

Autor: Lucas G. Verga, Juarez L. F. Da Silva, Henrique Alves Bacco Fonseca

Publikováno v: The Journal of Physical Chemistry A. 125:7769-7777

There is an intense race by the scientific community to identify materials with potential applications for the conversion of carbon dioxide (CO2) into new products. To extend the range of possibilities and explore new effects, in this work, we employ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9f4b3e4500f57671c1f9b608c4f6da23
https://doi.org/10.1021/acs.jpca.1c04436

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Ab initio study of the adsorption properties of CO

Autor: Rafael A, De Sousa, Vivianne K, Ocampo-Restrepo, Lucas G, Verga, Juarez L F, Da Silva

Publikováno v: The Journal of chemical physics. 156(21)

The Ni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::6b0826d505e2d63053c7a2f23700401c
https://pubmed.ncbi.nlm.nih.gov/35676120

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Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters

Autor: Vivianne K. Ocampo-Restrepo, Lucas G. Verga, Juarez L. F. Da Silva, Larissa Zibordi-Besse

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Understanding the formation of nano-interfaces between metallic clusters and nanoscale metal-oxides is an important step towards using such systems for catalytic applications. Thus, in this work, we employ density functional theory calculations to st

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ef10d2a3420794e5a9686d7838d9109
https://doi.org/10.1039/d0cp00584c

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Ab Initio Study of CO

Autor: Henrique A B, Fonseca, Lucas G, Verga, Juarez L F, Da Silva

Publikováno v: The journal of physical chemistry. A. 125(36)

There is an intense race by the scientific community to identify materials with potential applications for the conversion of carbon dioxide (CO

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::f97c69b6e56303a8728499055f300deb
https://pubmed.ncbi.nlm.nih.gov/34472858

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Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2†

Autor: Juarez L. F. Da Silva, Lucas G. Verga, Paulo C. D. Mendes

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

In this study, we report an ab initio screening, based on density functional theory calculations, of Pt-based transition-metal nanoalloys using physicochemical descriptors derived from the adsorption and activation of CO2 on 55-atom nanoclusters, nam

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f93339ae6d16e3e7f2e3abec544e6eaf

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Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio

Autor: Richard Landers, Gustavo Paim Valença, Juarez L. F. Da Silva, Albert F. B. Bittencourt, Lucas G. Verga, Kathlen C.E.S. Yokoo, Karla F. Andriani, Henrique Brasil, Paulo C. D. Mendes

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Several studies have investigated the acidic/basic sites of the hydroxyapatite (HAP) surface. However, their specific role in the catalytic properties of HAP is still discussed. Here, we investigated different preparation methods (ultrasound, microwa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2907ccc232505469463fbe85bc620dbf

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Ab Initio study of the C–O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition metal systems

Autor: Lucas G. Verga, Vivianne K. Ocampo-Restrepo, Juarez L. F. Da Silva

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33aa2e6f211433fbfb1a70b3710bb30b

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Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface

Autor: Rafael A. De Sousa, Vivianne K. Ocampo-Restrepo, Lucas G. Verga, Juarez L. F. Da Silva

Publikováno v: Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP

The Ni5Ga3 alloy supported on ZrO2 is a promising catalyst for the reduction of CO2 due to its higher selectivity to methanol at ambient pressure, e.g., activity comparable to industrial catalysts. However, our atomistic understanding of the role of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14ccefb60437b825916163c427e51705
https://doi.org/10.1063/5.0091145

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