Projects
MXenes catalysts for the water gas shift reaction (ForTheShift)
PartnerFundação para a Ciência e a Tecnologia
The ForTheShift project aims to put in place a computational framework to analyze the potential of a new family of two-dimensional (2D) carbides, nitrides, and carbonitrides, with general formula Mn+1XnTx (M is an early transition metal, n=1-5, X is C and/or N, and T are surface terminations as oxo, hydroxy, and/or fluoro groups), the so-called ...Structural, energetic and catalytic properties of vacancy defects in MXene surfaces (2021.09799.CPCA)
PartnerFundação para a Ciência e a Tecnologia
MXenes are two-dimensional (2D) materials made up of a few (n+1) layers of atoms of an early transition metal element (M) intercalated by n layers of carbon or nitrogen (X). The metallic layers are very reactive and the MXene becomes terminated by a T layer whose composition depends on the synthesis method (usually T=O or F). MXenes display high...Publications
Structural and electronic properties of the titanium carbide MXene with variable sublattice oxygen composition
Gouveia, JD; Gomes, JRB
2024, SURFACES AND INTERFACES, 46.
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Cu-doped polymeric carbon nitrides: structural and electronic properties and sensitivity to flue gas
Gouveia, JD; Gomes, JRB
2024, SURFACES AND INTERFACES, 46.
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Amplified sensing of nitrogen dioxide with a phosphate-doped reduced graphene oxide powder
Hasanov, BE; Casanova-Chafer, J; Deokar, G; Gouveia, JD; Nematulloev, S; Gomes, JRB; Llobet, E; Costa, PMFJ
2024, CARBON, 226.
ISBN:
1873-3891
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Single-Atom Catalysts Based on the Mo2CO2 MXene for CO Oxidation
Gouveia, JD; Gomes, JRB
2024, ADVANCED THEORY AND SIMULATIONS, 7, 9.
ISBN:
2513-0390
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Effect of surface composition on the stability of Ti- and V-based oxycarbide and oxynitride MXenes
Gouveia, JD; Gomes, JRB
2024, MATERIALS TODAY PHYSICS, 46.
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Identifying the presence of subsurface oxygen on the Ti 3 C 2 MXene using H 2 O as a probe molecule: A DFT study
Gouveia, JD; Gomes, JRB
2024, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1239.
ISBN:
1872-7999
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Adsorption of Hexoses on the Ti2CO2 MXene
Gouveia, JD; Gomes, JRB
2024, JOURNAL OF PHYSICAL CHEMISTRY C, 128, 47, 20369-20377.
ISBN:
1932-7455
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MXene termination and stacking bias on the reverse water gas shift reaction catalysis
Morales-García Á.; Gouveia J.D.; López A.V.; Comas-Vives A.; Viñes F.; Gomes J.R.B.; Illas F.
2024, Materials Today Catalysis.
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MXene-supported transition metal single-atom catalysts for nitrogen dissociation
Gouveia, JD; Rocha, H; Gomes, JRB
2023, MOLECULAR CATALYSIS, 547.
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Effect of the surface termination on the adsorption of flue gas by the titanium carbide MXene
Gouveia, JD; Gomes, JRB
2023, MATERIALS TODAY CHEMISTRY, 29.
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