|
672 |
“Theoretical prediction of
core level binding energies: Analysis of Unexpected Errors”, C Sousa, P. Bagus,
F. Illas, J. Phys. Chem. A, 128 (2024) 895–901 |
|
671 |
“Computationally Screening
Non-Precious Single Atom Catalysts for Oxygen Reduction in Alkaline Media”,
T. J. Shaldehi, L. Meng, S. Rowshanzamir,
M. J. Parnian, K. Exner, F. Viñes, F. Illas, Catal. Today, 431 (2024) 114560 (1-8) |
|
670 |
“MXenes as Electrocatalysts
for the CO2 Reduction Reaction: Recent Advances and Future
Challenges”, L. Meng, E. Tayyebi, K. S. Exner,
F. Viñes, F. Illas, ChemElectroChem,
(2024) e202300598 (1-9) |
|
669 |
“Comprehensive Density
Functional and Kinetic Monte Carlo Study of CO2 Hydrogenation on a
Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions”, P. Lozano-Reis, P. Gamallo, R. Sayos, F. Illas, ACS Catal., 14
(2024) 2284-2299 |
|
668 |
“Gas-Phase Errors in Computational Electrocatalysis: A Review”, R. Urrego-Ortiz, S. Builes, F. Illas, F. Calle-Vallejo, EES Catal., 2 (2024) 157-179 |
|
667 |
“The Nature of the Electronic Ground State of M2C (M= Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes”, N. García-Romeral, Á. Morales-García, F. Viñes, I. de P. R. Moreira, F. Illas, Phys. Chem. Chem. Phys., 25 (2023) 31153–31164 |
|
666 |
“Structural and Electronic Properties of Metal/Oxide Nanostructures from first-principles: Ru13 supported on (TiO2)84 as a case study”, M. Allès, E. R. Remesal, F. Illas, Á. Morales-García, Adv. Theory Simul. 6 (2023) 2200670 (1-6) |
|
665 |
“Computational Pourbaix Diagrams for MXenes: A Key Ingredient towards Proper Theoretical Electrocatalytic Studies” M. López, K. S. Exner, F. Viñes, F. Illas, Adv. Theory Simul., 6 (2023) 2200217 (1-9) |
|
664 |
“Minimum Conditions for an Accurate Modelling of Urea Production via Co-electrolysis”, R. Urrego-Ortiz, S. Builes, F. Illas, S. T. Bromley, M. Costa Figueiredo, F. Calle-Vallejo, Commun. Chem. 6 (2023) 196 (1-10) |
|
663 |
“Role of N doping on the reduction of titania nanostructures: The (TiO2)84 nanoparticle as a case study”, E. R. Remesal, Á. Morales-García, F. Illas, J. Phys. Chem, C, 127 (2023) 20128–20136 |
|
662 |
“C1
Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO2
and CH4”, J. A. Rodriguez, C. Jimenez-Orozco, E. Flórez, F. Viñes,
F. Illas, J. Phys. Chem.
C, J. Phys. Chem. C, 127
( 2023) 16764−16780 |
|
661 |
“How Does Thickness Affect Magnetic Coupling on Ti-Based MXenes”, N García-Romeral, Á. Morales-García, F. Viñes, I. de P. R Moreira, F. Illas, Phys. Chem. Chem. Phys., 25 (2023) 17116 - 17127 |
|
660 |
“Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review”, L. Meng, F. Viñes, F. Illas, Curr. Opin. Electrochem., 40 (2023) 101332 |
|
659 |
“Limitations of free energy diagrams to predict the
catalytic activity:the
reverse water gas shift reaction
catalyzed by Ni/TiC”, P. Lozano-Reis, H. Prats, R. Sayós, F. Illas, J. Catal., 425
(2023) 203–211 |
|
658 |
“Importance of Broken
Geometric Symmetry of Single-Atom Pt Sites for Efficient Electrocatalysis”,
J. Cho, T. Lim, H. Kim, L. Meng, J. Kim, J. H. Lee, G. Y. Jung, F. Viñes, F.
Illas, K. S. Exner, S. H. Joo, C. H Choi, Nat. Commun.,
14 (2023) 3233 (1-10) |
|
657 |
Evaluating adsorbate-solvent interactions: are dispersion corrections necessary?”, E. Romeo, F. Illas, F. Calle-Vallejo, J. Phys. Chem, C, 127 (2023) 10134-10139 |
|
656 |
“Catalytic matrices to extract features of NO electroreduction on transition metal electrodes”, E. Romeo, M. F. Lezana-Muralles, F. Illas, F. Calle-Vallejo, ACS Appl. Mater. Interfaces, 15 (2023) 22176−22183 |
|
655 |
“Ethylene Hydrogenation
Molecular Mechanism on MoCy Nanoparticles,
C. Jimenez-Orozco, E. Florez,
F. Viñes, J. A. Rodriguez,
F. Illas, J. Phys. Chem.
C, 127 (2023) 7666-7673 |
|
654 |
“Toward a Rigorous Theoretical Description
of Photocatalysis Using Realistic Models”, Á. Morales-García, F. Viñes, C. Sousa, F. Illas, J. Phys. Chem. Lett., 14 (2023) 3712-3720 |
|
653 |
“Effect of Terminations on the Hydrogen
Evolution Reaction Mechanism on Ti3C2 MXene”, L.
Meng, L. K. Yan, F. Viñes, F. Illas, J. Mater. Chem. A, 11
(2023) 6886-6900 |
|
652 |
“Theoretical Study of the Mechanism of the
Hydrogen Evolution Reaction on the V2C MXene: Thermodynamic and
Kinetic Aspects”, M. López, K. S. Exner, F. Viñes,
F. Illas,, J. Catal. 421 (2023) 252–263 |
|
651 |
“A general but still unknown characteristic
of active oxygen evolution electrocatalysts”, E. Romeo, F. Illas, F.
Calle-Vallejo, Chem. Sci., 14 (2023) 3622-3629 |
|
650 |
“Crystal properties without crystallinity?
Influence of surface hydroxylation on the structure and properties of small
TiO2 nanoparticles”, M. Recio-Poo, Á. Morales-García, F.
Illas, S. T. Bromley, Nanoscale, 15 (2023) 4809-4820 |
|
649 |
“Artificial Neural Network Derived Unified
Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the
biogenic [H, C, N, O] System”, F. Arab, F. Nazari, F. Illas, J. Chem. Theory
Comput., 19 (2023) 1186-1196 |
|
648 |
“A Theoretical Analysis of Magnetic
Coupling in the Ti2C bare MXene”, N. García-Romeral, Á.
Morales-García, F. Viñes, I. de P. R Moreira, F.
Illas, J. Phys. Chem. C, J. Phys. Chem. C 127 (2023) 3706-3714 |
|
647 |
“Gas-phase errors affect DFT-based
electrocatalysis models of oxygen reduction to hydrogen peroxide”, M. de
Oliveira Almeida, M. J. Kolb, M. R. de Vasconcelos Lanza, F. Illas, F.
Calle-Vallejo, ChemElectroChem, 9 (2022) e202200210
(1-7) |
|
646 |
“Molecular Mechanism and Microkinetic
Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by
the Mo2C MXene”, A. Jurado, Á. Morales-García, F. Viñes, F. Illas, ACS Catal., 12
(2022) 15658-15667 |
|
645 |
“On the shifting summit of Sabatier-type
activity plots calculated with density functional theory”, E. Sargeant,
F. Illas, P. Rodríguez, F. Calle-Vallejo, Electrochim.
Acta 426 (2022) 140799 |
|
644 |
“MXenes
à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and
Transition Metal Layers”, J. D. Gouveia, Á, Morales-García, F. Viñes, J. R. B. Gomes, F. Illas, ACS Nano, 16 (2022) 12541-12552 |
|
643 |
“Charting the Atomic
C Interaction with Transition Metal Surfaces”, O. Piqué, I. Z. Koleva, A.
Bruix, F. Viñes, H. A.
Aleksandrov, G. N. Vayssilov, F. Illas, ACS Catal., 12 (2022) 9256-9269 |
|
642 |
“Effect of Nanostructuring on the
Activation of CO2 on Molybdenum Carbide Nanoparticles”, C.
Jiménez Orozco, M. Figueras, E. Flórez, F. Viñes, J. A. Rodriguez, F. Illas, Phys. Chem. Chem. Phys., 24 (2022)
16656-16565 |
|
641 |
“Understanding the effect of lattice polarisability on the electrochemical properties of lithium tetrahaloaluminates, LiAlX4 (X = Cl, Br, I)”, N. Flores-González, M. López, N. Minafra, J. Bohnenberger, F. Viñes, S. Rudić, I. Krossing, W. G. Zeier, F. Illas, D. H. Gregory, J. Mat. Chem. A10 (2022) 13467-13475 |
|
640 |
“Challenges for Modeling Nanostructured Materials for Photocatalytic Water Splitting”, B. Samanta, Á. Morales-García, F. Illas, N. Goga, J. A. Anta, S. Calero, A. Bieberle-Hütter, F. Libisch, A. B. Muñoz-García, M. Pavone, M. Caspary Toroker, Chem. Soc. Rev., 51 (2022) 3794-3818 |
|
639 |
“Effect of Oxygen Termination on the Interaction of First Row Transition Metals with M2C MXenes and the Feasibility of Single-Atom Catalysts”, M. Keyhanian, D. Farmanzadeh, Á. Morales-García, F. Illas, J. Mat. Chem. A, 10 (2022) 8846-8855 |
|
638 |
“The Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a Computational Study”, F. Silveri, M. G. Quesne, F. Viñes, F. Illas, C. R. A. Catlow, N. H. de Leeuw, J. Phys. Chem. C, 126 (2022) 5138-5150 |
|
637 |
“XPS Binding Energy Shifts as a Function of Bond Distances: A Case Study of CO”, P. S. Bagus, C. Sousa, F. Illas, J. Phys. Condens. Matter, J. Phys.: Condens. Matter 34 (2022) 154004 (1-10) |
|
636 |
“Artificial-intelligence-driven discovery of catalyst “genes” with application to CO2 activation on semiconductor oxides”, A. Mazheika, Y. Wang, R. Valero, F. Viñes , F. Illas, L. Ghiringhelli, S. Levchenko, M. Scheffler, Nat. Commun. 13 (2022) 419 |
|
635 |
“Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecules Adsorption”, A. Jurado, Á. Morales-García, F. Viñes, F. Illas, J. Phys. Chem. C, 125 (2021) 26808-26813 |
|
634 |
“Adsorption and Activation of
CO2 on Nitride MXenes: Composition, Temperature, and Pressure
effects”, A.
Jurado, K. Ibarra, Á. Morales-García, F. Viñes, F.
Illas, ChemPhysChem, 22 (2021) 2456-2463 |
|
633 |
“Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering”, V. Diez-Cabanes, Á. Morales-García, F. Illas, M. Pastore, J. Phys. Chem. Lett., 12 (2021) 11528−11533 |
|
632 |
“Thermodynamics
and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes:
Relevance to Heterogeneously Catalyzed Hydrogenation Reactions”, M. López, Á. Morales-García, F. Viñes, F. Illas, ACS Catal., 11
(2021) 12850-12857 |
|
631 |
“Carbon capture and usage by MXenes”, R. Morales-Salvador, J. D. Gouveia, Á. Morales-García, F. Viñes, J. R. B. Gomes, F. Illas, ACS Catal., 11 (2021) 11248-11255 |
|
630 |
“Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions”, E. Sargeant, F. Illas, P. Rodríguez and F. Calle-Vallejo, J. Electroanal. Chem., 896 (2021) 115178 |
|
629 |
“Mo Single Atoms in the Cu(111) Surface as Improved Catalytic Active Centers for Deoxygenation Reactions”, B. Martínez, F. Viñes, P. H. McBreen, F. Illas, Catal. Sci. Technol., 11 (2021) 4969-4978 |
|
628 |
“Supported Molybdenum Carbide
Nanoparticles as Excellent Catalyst for CO2 Hydrogenation”, M.
Figueras, R. A. Gutiérrez, F. Viñes, P. J. Ramírez,
J. A. Rodriguez, F. Illas, ACS Catal., 11 (2021) 9679-9687 |
|
627 |
“Assessing the activity of Ni clusters supported on TiC(001) towards CO2 and H2 dissociation”, P. Lozano-Reis, H. Prats, R. Sayós, J. A. Rodriguez, F. Illas, J. Phys. Chem. C, J. Phys. Chem. C 125 (2021) 12019-12027 |
|
626 |
“Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW approaches”, V. Diez-Cabanes, Á. Morales-García, F. Illas, M. Pastore, J. Chem. Theory Comput. 17 (2021) 3462-3470 |
|
625 |
“Relating X-Ray Photoelectron Spectroscopy
Data to Chemical Bonding in MXenes”, N. García-Romeral, M. Keyhanian, Á. Morales-García, F. Illas, Nanoscale
Adv., 3 (2021) 2793-2801 |
|
624 |
“Understanding the Nature and Location of
Hydroxyl Groups on Hydrated Titania Nanoparticles”, L. Mino, Á.
Morales-García, S. T. Bromley, F. Illas, Nanoscale 13 (2021) 6577-6585 |
|
623 |
“Concepts, models and methods in
computational heterogeneous catalysis illustrated through CO2
conversion”, Á. Morales-García, F. Viñes, J. R.
B. Gomes, F. Illas, WIREs Comput Mol Sci. (2021) e1530 |
|
622 |
“Size and Stoichiometry Effects on the
Reactivity of MoCy Nanoparticles Towards Ethylene”,
C. Jimenez Orozco, M. Figueras, E. Florez, F. Viñes,
J. A. Rodriguez, F. Illas, J. Phys. Chem. C, 125 (2021) 6287-6297 |
|
621 |
“Interaction of First Row Transition Metals with M2C
(M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) MXenes: A Quest for Single-Atom Catalysts”, H. Oschinski,
Á. Morales-García, F. Illas, J. Phys. Chem. C, 125 (2021) 2477-2484 |
|
620 |
“Assigning XPS features in B,N-doped
graphene: Input from ab initio quantum chemical calculations”, R. Costa,
Á. Morales-García, M. Figueras, F. Illas, Phys. Chem. Chem.
Phys., 23 (2021) 1558-1665 |
|
619 |
“The Ti2CO2 MXene as
a nucleobase 2D sensor: a first-principles study”, J. D. Gouveia, G.
Novell-Leruth, F. Viñes,
F. Illas, J. R. B. Gomes, Appl. Surf. Sci., 544 (2021) 148946 (1-7) |
|
618 |
“Exfoliation Energy as a Descriptor of
MXenes Synthesizability and Surface Chemical Activity”, D. Dolz, Á. Morales-García, F. Viñes,
F. Illas, Nanomaterials, 11 (2021) 127 (1-12) |
|
617 |
“Insights on Aklylidene
Formation on Mo2C. A Potential Overlap Between Direct Deoxygenation
and Olefin Metathesis”, B. Martínez, F. Viñes,
P. McBreen, F. Illas, J. Catal., 393 (2021) 381-389 |
|
616 |
“Structural, Electronic and Magnetic Properties of Ni Nanoparticles Supported on the TiC(001) Surface”, P. Lozano-Reis, R. Sayós, J. A. Rodriguez, F. Illas, Phys. Chem. Chem. Phys., 22 (2020) 26145-26154 |
|
615 |
“MXenes:
New Horizons in Catalysis”,
Á. Morales-García, F. Calle-Vallejo, F. Illas, ACS Catal.,
10 (2020) 13487-13503 |
|
614 |
“Limitations of the Equivalent Core Model
for Understanding Core-Level Spectroscopies”, P. S. Bagus, C. Sousa, F.
Illas, Phys. Chem. Chem. Phys.,
22 (2020) 22617-22626 |
|
613 |
“First-principles calculations on the
adsorption behavior of amino acids on a titanium carbide MXene”, J.
Gouveia, G. Novell-Leruth, P. Reis, F. Viñes, F. Illas, J. Gomes, ACS Appl. Bio Mater., 3 (2020) 5913-5921 |
|
612 |
“Supported Molybdenum Carbide
Nanoparticles as Hot Hydrogen Reservoirs for Catalytic Applications” M.
Figueras, R. A. Gutiérrez, P. J. Ramírez, J. A. Rodriguez, F. Illas, J. Phys.
Chem. Lett., 11 (2020) 8437-8441 |
|
611 |
“Bulk (in)stability as a possible source
of surface reconstruction”, M. Figueras, A. Jurado, Á. Morales-García, F.
Viñes, F. Illas, Phys. Chem. Chem. Phys., 22 (2020)
19249-19253 |
|
610 |
“Elucidating the structure of ethanol-producing active sites at oxide-derived Cu electrocatalysts”, O. Piqué, F. Viñes, F. Illas, F. Calle-Vallejo, ACS Catal., 10 (2020) 10488-10494 |
|
609 |
“Predicting the Effect of Dopants on CO2 Adsorption on Transition Metal Carbides: Case Study on TiC (001)”, M. López, F. Viñes, M. Nolan, F. Illas, J. Phys. Chem. C, 124 (2020) 15969-15976 |
|
608 |
“Orbitals Permit the Interpretation of
Core-Level Spectroscopies in Terms of Chemistry”, P. S. Bagus, F. Illas,
Catal.
Letters, 150 (2020) 2457-2463 |
|
607 |
“A Multiscale
Study of the Mechanism of the Catalytic CO2 hydrogenation: the
Role of the Ni(111) Facets”, P. Lozano-Reis, H. Prats, P. Gamallo,
F. Illas, R. Sayós, ACS. Catal., 10 (2020) 8077-8099 |
|
606 |
“Comprehensive Analysis of the Influence
of Dispersion on Rutile-type Solids”, A. Morales-Garcia, F. Illas, Phys. Rev. Mater., 4 (2020) 073601 (1-7) |
|
605 |
“On the use of DFT+U to describe the electronic
structure of TiO2 nanoparticles: (TiO2)35 as
a case study”, Á. Morales-Garcia, S. Rhatigan, M. Nolan, F. Illas, J.
Chem. Phys., 152 (2020) 244107 (1-8) |
|
604 |
“Ultra-highly selective biogas upgrading
through porous MXenes”, H. Prats, H.
McAloone, F. Viñes,
F. Illas, J. Mat. Chem. A, 8 (2020) 12296-12300 |
|
603 |
Mechanisms of carbon dioxide reduction on
strontium titanate perovskites”, U. Terranova, F. Viñes, N. H. de Leeuw,
.F. Illas, J. Mat. Chem. A, 8 (2020) 9392–9398 |
|
602 |
“A semiempirical method to detect and
correct DFT-based gas-phase errors and its application in electrocatalysis”,
L. Granda-Marulanda, A. Rendon-Calle, S. Builes, F. Illas, F. Calle-Vallejo,
M. T. M. Koper, ACS Catal. 10 (2020) 6900-6907 |
|
601 |
“Critical Hydrogen Coverage Effect on the
Hydrogenation of Ethylene Catalyzed by δ-MoC
(001): An Ab Initio Thermodynamic and Kinetic Study”, C. Jiménez Orozco, E. Florez,
F. Viñes, J. A. Rodriguez, F. Illas, ACS Catal., 10 (2020) 6213-6222 |
|
600 |
“Morphology of TiO2
Nanoparticles as Fingerprint for the Transient Absorption Spectra:
Implications for Photocatalysis”, A. Morales-García, R. Valero, F. Illas,
J. Phys. Chem. C, 124 (2020) 11819-11824 |
|
599 |
“Neutral Organic Radical Formation
by Chemisorption on Metal Surfaces”, M. R. Ajayakumar, C. Moreno, I. Alcón, F. Illas, C. Rovira, J. Veciana,
S. T. Bromley, A. Mugarza, M. Mas-Torrent, J. Phys.
Chem. Lett., 11 (2020) 3897-3904 |
|
598 |
“MXenes Atomic Layer Stacking Phase Transitions and their Chemical Activity Consequences”, J. D. Gouveia, F.
Viñes, F. Illas, J. R. B. Gomes, Phys. Rev. Mater., 4 (2020) 054003
(1-9) |
|
597 |
“Nature of SrTiO3/TiO2
Heterostructure from Hybrid Density Functional Theory Calculations”, G.
Di Liberto, S. Tosoni, F. Illas, G. Pacchioni, J.
Chem. Phys., 152 (2020) 184704 (1-10) |
|
596 |
“Towards Understanding the Role of Carbon Atoms on Transition Metal
Surfaces: Implications for Catalysis”, B. Martínez, O. Piqué, H. Prats, F. Viñes, F. Illas, Appl. Surf. Sci., 513 (2020) 145765
(1-7) |
|
595 |
“Facile Heterogeneously Catalyzed Nitrogen
Fixation by MXenes”, J. D. Gouveia, Á. Morales-García, F. Viñes, J. R. B. Gomes, F. Illas, ACS Catal.
10 (2020) 5049-5056 |
|
594 |
“Boosting the activity of transition metal
carbides towards methane activation by nanostructuring”, M. Figueras, R.
Gutierrez, H. Prats, F. Viñes, P. J. Ramirez, F.
Illas, J. A. Rodriguez, Phys. Chem. Chem. Phys., 22 (2020) 7110-7118 |
|
593 |
“Designing water splitting catalysts using
rules of thumb: advantages, dangers and alternatives”, O. Piqué, F.
Illas, F. Calle-Vallejo, Phys. Chem. Chem. Phys.,
22 (2020) 6797- 6803 |
|
592 |
“MXenes as promising
catalysts for water dissociation”, J. D. Gouveia, A. Morales-García, F.
Viñes, F. Illas, J. R. B. Gomes, Appl. Catal. B: Environ., 260
(2020) 118191 |
|
591 |
“Investigating the Character of Excited States in TiO2
Nanoparticles from Topological Descriptors: Implications for Photocatalysis”, R. Valero, Á. Morales-García,
F. Illas, Phys. Chem. Chem. Phys., 22 (2020) 3017-3029 |
|
590 |
“Critical Effect of
Carbon Vacancies on the Reverse Water Gas Shift Reaction over Vanadium
Carbide”, A. Pajares, H. Prats, A. Romero, F. Viñes,
P. Ramírez de la Piscina, R. Sayós, N. Homs, F.
Illas, Appl. Catal. B: Environmental, 262 (2020)
118719 (1-10) |