tipo de financiamento |
Fundação para a Ciência e a Tecnologia |
programa |
FCT/PTDC/2010 |
acrónimo/
referência |
PTDC/QUI-QUI/117439/2010 |
grupo(s) de investigação |
6 - simulação computacional e modelação multi-escala; |
departamento |
Chemistry (DQ) |
período de execução |
2012-01-01 - 2015-01-31 (
37 Meses )
|
resumo/
palavras-chave |
Adsorção Catálise heterogénea Reacção(ões) em superfície(s) Teoria dos funcionais da densidade |
coordenador
/ip local |
José R. B. Gomes |
ciceco status |
Coordenador |
instituíção proponente |
Universidade de Aveiro (UA) |
instituições participante(s) |
Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares - Porto (ICETA-Porto/UP)
|
participação industrial |
Não |
parceiro(s) internacional |
Não |
orçamento total |
100.000€
|
orçamento ciceco |
33.216€
|
centro de custos |
3.89.169 |
link |
https://www.fct.pt/apoios/projectos/consulta/vglobal_projecto?idProjecto=117439&idElemConcurso=4144
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Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on goldFajin, JLC; Teixeira, F; Gomes, JRB; Cordeiro, MNDS 2016, 9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014), 11, 127-139.
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Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?Fajin, JLC; Cordeiro, MNDS; Gomes, JRB 2015, CATALYSTS, 5, 1, 3-17.
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Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General TrendsFajin, JLC; Cordeiro, MNDS; Gomes, JRB 2014, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 31, 5832-5840.
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Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfacesFajin, JLC; Cordeiro, MNDS; Illas, F; Gomes, JRB 2014, JOURNAL OF CATALYSIS, 313, 24-33.
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Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysisVines, F; Gomes, JRB; Illas, F 2014, CHEMICAL SOCIETY REVIEWS, 43, 14, 4922-4939.
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A DFT study of the NO dissociation on gold surfaces doped with transition metalsFajin, JLC; Cordeiro, MNDS; Gomes, JRB 2013, JOURNAL OF CHEMICAL PHYSICS, 138, 7,
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DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atomsFajin, JLC; Cordeiro, MNDS; Gomes, JRB 2013, APPLIED CATALYSIS A-GENERAL, 458, 90-102.
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Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticlesFajin, JLC; Bruix, A; Cordeiro, MNDS; Gomes, JRB; Illas, F 2012, JOURNAL OF CHEMICAL PHYSICS, 137, 3,
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Water Dissociation on Bimetallic Surfaces: General TrendsFajin, JLC; Cordeiro, MNDS; Gomes, JRB 2012, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18, 10120-10128.
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