Search Results - "Viñes, Francesc"

Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density by Vega, Lorena, Viñes, Francesc

“…Perdew‐Burke‐Ernzerhof (PBE) and PBE adapted for solids (PBEsol) are exchange‐correlation (xc) functionals widely used in density functional theory…”
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Transition metal adatoms on graphene: A systematic density functional study by Manadé, Montserrat, Viñes, Francesc, Illas, Francesc

“…Transition Metal (TM) atoms adsorption on graphene results in a tuning of their electronic, magnetic, storage, sensing, and catalytic properties. Herein we…”
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Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti3C2 MXenes Electrocatalysts for Nitrogen Reduction Reaction by Meng, Ling, Viñes, Francesc, Illas, Francesc

“…The performance of B-containing Ti3C2 MXenes as catalysts for the nitrogen reduction reaction (NRR) is scrutinized using density functional theory methods on…”
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Assessing GW Approaches for Predicting Core Level Binding Energies by van Setten, Michiel J, Costa, Ramon, Viñes, Francesc, Illas, Francesc

“…Here we present a systematic study on the performance of different GW approaches: G 0 W 0, G 0 W 0 with linearized quasiparticle equation (lin-G 0 W 0), and…”
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Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides by Mazheika, Aliaksei, Wang, Yang-Gang, Valero, Rosendo, Viñes, Francesc, Illas, Francesc, Ghiringhelli, Luca M., Levchenko, Sergey V., Scheffler, Matthias

“…Catalytic-materials design requires predictive modeling of the interaction between catalyst and reactants. This is challenging due to the complexity and…”
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Jacob’s Ladder as Sketched by Escher: Assessing the Performance of Broadly Used Density Functionals on Transition Metal Surface Properties by Vega, Lorena, Ruvireta, Judit, Viñes, Francesc, Illas, Francesc

“…The present work surveys the performance of various widely used density functional theory exchange–correlation (xc) functionals in describing observable…”
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Competition for graphene: graphynes with direction-dependent Dirac cones by Malko, Daniel, Neiss, Christian, Viñes, Francesc, Görling, Andreas

“…The existence of Dirac cones in the band structure of two-dimensional materials accompanied by unprecedented electronic properties is considered to be a unique…”
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Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties by Kamalinahad, Saeedeh, Viñes, Francesc, Gamallo, Pablo

“…A new family of two-dimensional carbon allotropes is presented, based on graphene stripes linked to each other by acetylenic connections. The large amount of…”
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Adding Pieces to the CO/Pt(111) Puzzle: The Role of Dispersion by Janthon, Patanachai, Viñes, Francesc, Sirijaraensre, Jakkapan, Limtrakul, Jumras, Illas, Francesc

“…The so-called CO/Pt(111) puzzle, the experimentally demonstrated preference of CO to adsorb on the top site on the Pt(111) surface rather than the 3-fold…”
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Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals by Janthon, Patanachai, Luo, Sijie (Andy), Kozlov, Sergey M, Viñes, Francesc, Limtrakul, Jumras, Truhlar, Donald G, Illas, Francesc

“…Systematic evaluation of the accuracy of exchange-correlation functionals is essential to guide scientists in their choice of an optimal method for a given…”
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Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals by Janthon, Patanachai, Kozlov, Sergey M, Viñes, Francesc, Limtrakul, Jumras, Illas, Francesc

“…The performance of various commonly used density functionals is established by comparing calculated values of atomic structure data, cohesive energies, and…”
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Matildite Contact with Media: First-Principles Study of AgBiS2 Surfaces and Nanoparticle Morphology by Viñes, Francesc, Konstantatos, Gerasimos, Illas, Francesc

“…Motivated by the interest in AgBiS2 material for solar light harvesting applications, a detailed bulk first-principles quantum mechanical study of its surface…”
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Bonding Mechanisms of Graphene on Metal Surfaces by Kozlov, Sergey M, Viñes, Francesc, Görling, Andreas

“…The basic bonding mechanisms of graphene on transition-metal surfaces leading to chemisorption and physisorption are identified and studied in the example of…”
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Elucidating the Structure of Ethanol-Producing Active Sites at Oxide-Derived Cu Electrocatalysts by Piqué, Oriol, Viñes, Francesc, Illas, Francesc, Calle-Vallejo, Federico

“…The discovery of oxide-derived copper (OD-Cu) catalysts for CO2 electroreduction is a remarkable advancement in the field of electrocatalysis. Their low…”
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Functionalization of γ-graphyne by transition metal adatoms by Kim, Sunkyung, Ruiz Puigdollers, Antonio, Gamallo, Pablo, Viñes, Francesc, Lee, Jin Yong

“…Transition Metal (TM) atoms adsorption on γ-graphyne is here studied to unravel the electronic and magnetic properties tuning of this 2D carbon allotrope, with…”
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On the CO2 Harvesting from N2 Using Grazyne Membranes by Calzada, Adrià, Viñes, Francesc, Gamallo, Pablo

“…The separation of carbon dioxide (CO2) from nitrogen (N2) is at the core of any global warming remediation technology aimed at reducing the CO2 content in the…”
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Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models by Morales-García, Ángel, Viñes, Francesc, Sousa, Carmen, Illas, Francesc

“…This Perspective aims at providing a road map to computational heterogeneous photocatalysis highlighting the knowledge needed to boost the design of efficient…”
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Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects by López, Martí, Exner, Kai S., Viñes, Francesc, Illas, Francesc

“…[Display omitted] •HER thermodynamics and kinetics is evaluated on V2C (0001) MXene by density functional theory.•While –OH surface termination is less…”
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Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene by Jurado, Anabel, Morales-García, Ángel, Viñes, Francesc, Illas, Francesc

“…The potential of the Mo2C MXene to catalyze the reverse water gas shift (RWGS) reaction has been investigated by a combination of density functional theory…”
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Effective and Highly Selective CO Generation from CO2 Using a Polycrystalline α‑Mo2C Catalyst by Liu, Xianyun, Kunkel, Christian, Ramírez de la Piscina, Pilar, Homs, Narcís, Viñes, Francesc, Illas, Francesc

“…Present experiments show that synthesized polycrystalline hexagonal α-Mo2C is a highly efficient and selective catalyst for CO2 uptake and conversion to CO…”
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