Chemistry
Listando 36 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article
Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk
Vines, Francesc; Lamiel-Garcia, Oriol; Illas, Francesc; Bromley, Stefan T.
NANOSCALE
2040-3364 (2017)
DOI /
10.1039/c7nr02818k
Green accepted, Hybrid
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5
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1
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Article
Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecule Adsorption
Jurado, Anabel; Morales-Garcia, Angel; Vines, Francesc; Ilas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
DOI /
10.1021/acs.jpcc.1c07577
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16
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Article
Room Temperature Methane Capture and Activation by Ni Clusters Supported on TiC(001): Effects of Metal-Carbide Interactions on the Cleavage of the C-H Bond
Prats, Hector; Gutierrez, Ramon A.; Jose Pinero, Juan; Vines, Francesc; Bromley, Stefan T.; Ramirez, Pedro J.; Rodriguez, Jose A.; Illas, Francesc
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
0002-7863 (2019)
DOI /
10.1021/jacs.8b13552
Green accepted, Green submitted
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21
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Review
Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion
Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
1759-0876 (2021)
DOI /
10.1002/wcms.1530
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1
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Article
Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density
Vega, Lorena; Vines, Francesc
JOURNAL OF COMPUTATIONAL CHEMISTRY
0192-8651 (2020)
DOI /
10.1002/jcc.26415
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9
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Article
Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts
Pajares, Arturo; Prats, Hector; Romero, Alexandre; Vines, Francesc; Ramirez de la Piscina, Pilar; Sayos, Ramon; Homs, Narcis; Illas, Francesc
APPLIED CATALYSIS B-ENVIRONMENTAL
0926-3373 (2020)
DOI /
10.1016/j.apcatb.2020.118719
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9
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Article
Subsurface Carbon: A General Feature of Noble Metals
Pique, Oriol; Koleva, Iskra Z.; Vines, Francesc; Aleksandrov, Hristiyan A.; Vayssilov, Georgi N.; Illas, Francesc
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1433-7851 (2019)
DOI /
10.1002/anie.201813037
Green published, Hybrid, Green submitted
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9
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Article
y Predicting the Effect of Dopants on CO2 Adsorption in Transition Metal Carbides: Case Study on TiC (001)
Lopez, Marti; Vines, Francesc; Nolan, Michael; Illas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY C
1932-7447 (2020)
DOI /
10.1021/acs.jpcc.0c03893
Green submitted
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13
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Article
Carbon Capture and Usage by MXenes
Morales-Salvador, Raul; Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c02663
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11
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Article
Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects
Jurado, Anabel; Ibarra, Kevin; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc
CHEMPHYSCHEM
1439-4235 (2021)
DOI /
10.1002/cphc.202100600
Hybrid
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13
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Article
Double-well potential energy surface in the interaction between h-BN and Ni(111)
Ontaneda, Jorge; Vines, Francesc; Illas, Francesc; Grau-Crespo, Ricardo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c8cp07880g
Green accepted
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6
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Article
Boosting the activity of transition metal carbides towards methane activation by nanostructuring
Figueras, Marc; Gutierrez, Ramon A.; Prats, Hector; Vines, Francesc; Ramirez, Pedro J.; Illas, Francesc; Rodriguez, Jose A.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2020)
DOI /
10.1039/d0cp00228c
Green submitted, Green accepted
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3
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Article
Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation
Morales-Salvador, Raul; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp02746c
Green submitted, Green accepted
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7
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Article
Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions
Lopez, Marti; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc
ACS CATALYSIS
2155-5435 (2021)
DOI /
10.1021/acscatal.1c03150
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7
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Article
Size and Stoichiometry Effects on the Reactivity of MoCy Nanoparticles toward Ethylene
Jimenez-Orozco, Carlos; Figueras, Marc; Florez, Elizabeth; Vines, Francesc; Rodriguez, Jose A.; Illas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY C
1932-7447 (2021)
DOI /
10.1021/acs.jpcc.0c10689
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4
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Article
Adsorption and dissociation of molecular hydrogen on orthorhombic beta-Mo2C and cubic delta-MoC (001) surfaces
Posada-Perez, Sergio; Vines, Francesc; Valero, Rosendo; Rodriguez, Jose A.; Illas, Francesc
SURFACE SCIENCE
0039-6028 (2017)
DOI /
10.1016/j.susc.2016.10.001
Bronze, Green accepted, Green submitted
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5
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Article
Towards understanding the role of carbon atoms on transition metal surfaces: Implications for catalysis
Martinez, Biel; Pique, Oriol; Prats, Hector; Vines, Francesc; Illas, Francesc
APPLIED SURFACE SCIENCE
0169-4332 (2020)
DOI /
10.1016/j.apsusc.2020.145765
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7
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Article
Jacob's Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties
Vega, Lorena; Ruvireta, Judit; Vines, Francesc; Illas, Francesc
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2018)
DOI /
10.1021/acs.jctc.7b01047
Green accepted
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6
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Article
Assessing GW Approaches for Predicting Core Level Binding Energies
van Setten, Michiel J.; Costa, Ramon; Vines, Francesc; Illas, Francesc
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
1549-9618 (2018)
DOI /
10.1021/acs.jctc.7b01192
Green accepted
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5
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Article
Thickness biased capture of CO2 on carbide MXenes
Morales-Garcia, Angel; Mayans-Llorach, Marc; Vines, Francesc; Illas, Francesc
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c9cp04833b
Green accepted
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5
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Article
Tuning transition metal carbide activity by surface metal alloying: a case study on CO2 capture and activation
Lopez, Marti; Broderick, Luke; Carey, John J.; Vines, Francesc; Nolan, Michael; Illas, Francesc
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp03648a
Green accepted, Green submitted
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Article
Surface Activity of Early Transition-Metal Oxycarbides: CO2 Adsorption Case Study
Kunkel, Christian; Vines, Francesc; Illas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY C
1932-7447 (2019)
DOI /
10.1021/acs.jpcc.8b11942
Green accepted
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6
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Article
Ultra-high selectivity biogas upgrading through porous MXenes
Prats, Hector; McAloone, Hannah; Vines, Francesc; Illas, Francesc
JOURNAL OF MATERIALS CHEMISTRY A
2050-7488 (2020)
DOI /
10.1039/d0ta04522e
Green accepted
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3
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Article
MXenes as promising catalysts for water dissociation
Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc; Gomes, Jose R. B.
APPLIED CATALYSIS B-ENVIRONMENTAL
0926-3373 (2020)
DOI /
10.1016/j.apcatb.2019.118191
Green accepted, Green published
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6
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Article
Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by delta-MoC(001): An Ab Initio Thermodynamic and Kinetic Study
Jimenez-Orozco, Carlos; Florez, Elizabeth; Vines, Francesc; Rodriguez, Jose A.; Illas, Francesc
ACS CATALYSIS
2155-5435 (2020)
DOI /
10.1021/acscatal.0c00144
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3
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Article
CO2 abatement using two-dimensional MXene carbides
Morales-Garcia, Angel; Fernandez-Fernandez, Adrian; Vines, Francesc; Illas, Francesc
JOURNAL OF MATERIALS CHEMISTRY A
2050-7488 (2018)
DOI /
10.1039/c7ta11379j
Green accepted
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3
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Article
Bulk (in)stability as a possible source of surface reconstruction
Figueras, Marc; Jurado, Anabel; Morales-Garcia, Angel; Vines, Francesc; Illas, Francesc
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2020)
DOI /
10.1039/d0cp03819a
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1
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Article
Implicit solvent effects in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions
Gomes, Jose R. B.; Vines, Francesc; Illas, Francesc; Fajin, Jose L. C.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2019)
DOI /
10.1039/c9cp02817j
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1
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Article
Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
Kunkel, Christian; Vines, Francesc; Lourenco, Mirtha A. O.; Ferreira, Paula; Gomes, Jose R. B.; Illas, Francesc
CHEMICAL PHYSICS LETTERS
0009-2614 (2017)
DOI /
10.1016/j.cplett.2017.01.033
Green accepted
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1
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Article
Robustness of surface activity electronic structure-based descriptors of transition metals
Vega, Lorena; Martinez, Biel; Vines, Francesc; Illas, Francesc
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
1463-9076 (2018)
DOI /
10.1039/c8cp03356k
Green accepted, Green submitted
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1
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Article
Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology
Vines, Francesc; Konstantatos, Gerasimos; Illas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY B
1520-6106 (2018)
DOI /
10.1021/acs.jpcb.7b03967
Green accepted, Green submitted
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1
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Article
Supported Molybdenum Carbide Nanoparticles as Hot Hydrogen Reservoirs for Catalytic Applications
Figueras, Marc; Gutierrez, Ramon A.; Vines, Francesc; Ramirez, Pedro J.; Rodriguez, Jose A.; Illas, Francesc
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
1948-7185 (2020)
DOI /
10.1021/acs.jpclett.0c02608
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2
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Article
Mechanisms of carbon dioxide reduction on strontium titanate perovskites
Terranova, Umberto; Vines, Francesc; de Leeuw, Nora H.; Illas, Francesc
JOURNAL OF MATERIALS CHEMISTRY A
2050-7488 (2020)
DOI /
10.1039/d0ta01502d
Hybrid, Green accepted, Green published
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2
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Article
Explaining Cu@Pt Bimetallic Nanoparticles Activity Based on NO Adsorption
Vines, Francesc; Goerling, Andreas
CHEMISTRY-A EUROPEAN JOURNAL
0947-6539 (2020)
DOI /
10.1002/chem.201905672
Green accepted
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2
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Article
Facile Heterogeneously Catalyzed Nitrogen Fixation by MXenes
Gouveia, Jose D.; Morales-Garcia, Angel; Vines, Francesc; Gomes, Jose R. B.; Illas, Francesc
ACS CATALYSIS
2155-5435 (2020)
DOI /
10.1021/acscatal.0c00935
Green accepted, Green submitted
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2
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Article
Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
Alcon, Isaac; Papior, Nick; Calogero, Gaetano; Vines, Francesc; Gamallo, Pablo; Brandbyge, Mads
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
DOI /
10.1021/acs.jpclett.1c03166
