CODECAT: Estudo COmputacional DE novos CATalisadores para a a reacção de water gas shift
Logos
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
publicações
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
Fajin, JLC; Teixeira, F; Gomes, JRB; Cordeiro, MNDS
2016, 9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014), 11, 127-139.
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.
Density Functional Theory Study of the Water Dissociation on Platinum Surfaces: General Trends
Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2014, JOURNAL OF PHYSICAL CHEMISTRY A, 118, 31, 5832-5840.
Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces
Fajin, JLC; Cordeiro, MNDS; Illas, F; Gomes, JRB
2014, JOURNAL OF CATALYSIS, 313, 24-33.
Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis
Vines, F; Gomes, JRB; Illas, F
2014, CHEMICAL SOCIETY REVIEWS, 43, 14, 4922-4939.
A DFT study of the NO dissociation on gold surfaces doped with transition metals
Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2013, JOURNAL OF CHEMICAL PHYSICS, 138, 7,
DFT study on the reaction of O-2 dissociation catalyzed by gold surfaces doped with transition metal atoms
Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2013, APPLIED CATALYSIS A-GENERAL, 458, 90-102.
Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles
Fajin, JLC; Bruix, A; Cordeiro, MNDS; Gomes, JRB; Illas, F
2012, JOURNAL OF CHEMICAL PHYSICS, 137, 3,
Water Dissociation on Bimetallic Surfaces: General Trends
Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
2012, JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18, 10120-10128.
Apoio

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