The Computational Studies Group aims at understanding important phenomena in surface-, materials-, and nano-science in the power storage field. Using concepts from quantum mechanics, solid state physics, and statistical mechanics, we apply and develop methods and computer simulations to study processes of relevance to energy materials - such as the properties of ion insertion and extraction in electrodes and chemical reactions at surfaces. Rechargeable batteries and fuel cells are major focuses of the work we carry out.

Group Leader

Javier  Carrasco

+34 945 297 108

Parque Tecnológico C/Albert Einstein, 48 01510 Miñano (Alava) Spain
Javier Carrasco
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Dr. Javier Carrasco obtained his PhD in 2006 from the Universitat de Barcelona. His Ph.D thesis was devoted to the theoretical description of point defects in metal oxides using ab initio quantum chemistry methods. In 2007 he joined the Theory Department of the Fritz Haber Institute of the Max Planck Society, Berlin, as an Alexander von Humboldt fellow, working in the area of water-metal interfaces using density functional theory. In 2009 he moved to University College London, London, as a Newton International fellow. During this time he focused his research on the molecular-level understanding of ice formation on metal surfaces. Following this, in 2011 he moved to Instituto de Catálisis y Petroleoquímica del Consejo Superior de Investigaciones Científicas, Madrid, as a Ramón y Cajal fellow. Much of his work during this time was centred upon theoretical catalysis for hydrogen production and hydrogenation of hydrocarbons, as well as the application of van de Waals density functionals to molecular adsorption on metal and oxide surfaces. Since September 2013 he leads the Computational Studies group at the CIC Energigune.

His research aims at understanding important phenomena in surface-, materials-, and nano-science in the power storage field. Using concepts from quantum mechanics, solid state physics,  and statistical mechanics, he applies and develops methods and computer simulations to study processes of relevance to energy materials - such as the properties of ion insertion and extraction in electrodes and chemical reactions at surfaces. Rechargeable batteries and fuel cells are major focuses of his work.


ResearcherID:   I-5488-2015



h-index: 31

Total citations:>3400




1.       "High performance P2 sodium layered oxides: an in-depth study into the effect of rationally selected stoichiometry" N. Ortiz-Vitoriano, N. E. Drewett, E. Gonzalo, B. Acebedo, F. J. Bonilla, J. M. López del Amo, J. H. Stansby, N. Sharma, O. Lakuntza, J. Carrasco, T. Rojoa, JOURNAL OF MATERIALS CHEMISTRY A (accepted).

2.       "An Embedded 3D Li+ Channels in Water-in-Salt Electrolyte to Package Flexible Supercapacitor and Lithium-ion Batteries" L. Dai, O. Arcelus, L. Sun, H. Wang, H. Zhang, J. Carrasco, W. Zhang, J. Tang, JOURNAL OF MATERIALS CHEMISTRY A (accepted).

3.       "Suppressed Mobility of Negative Charges in Polymer Electrolytes with an Ether-Functionalized Anion" H. Zhang, F. Chen, O. Lakuntza, U. Oteo, L. Qiao, M. Martinez-Ibañez, H. Zhu, J. Carrasco, M. Forsyth, M. Armand, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58, 12070 (2019).

4.       "Editorial: The Role of Non-stoichiometry in the Functional Properties of Oxide Materials" C. Cazorla, M. V. Ganduglia-Pirovano, J. Carrasco, FRONTIERS IN CHEMISTRY 7, 547 (2019).

5.       "Designer Anion Enabling Solid-State Lithium-Sulfur Batteries" H. Zhang, U. Oteo, X. Judez, G. G. Eshetu, M. Martinez-Ibañez, J. Carrasco, C. Li, M. Armand, JOULE 3, 1689 (2019).

6.       "Fluorine‐Free Noble Salt Anion for High‐Performance All‐Solid‐State Lithium-Sulfur Batteries" H. Zhang,  X. Judez,  A. Santiago,  M. Martinez‐Ibañez,  M. A. Muñoz‐Márquez, J. Carrasco,  C. Li,  G. G. Eshetu,  Michel Armand, ADVANCED ENERGY MATERIALS 9, 1900763 (2019).

7.        "Enhanced Li‐ion conductivity of polymer electrolytes by selective introduction of hydrogen into the anion" H. Zhang,  U. Oteo,  H. Zhu,  X. Judez,  M. Martinez-Ibañez,  I. Aldalur,  E. Sanchez-Diez,  C. Li,  J. Carrasco,  M. Forsyth,  M. Armand, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58, 7829 (2019).

8.       "Unraveling the role of Ti in the stability of positive layered oxide electrodes for rechargeable Na-ion batteries" M. Zarrabeitia,  E. Gonzalo,  M. Pasqualini,  M. Ciambezi,  O. Lakuntza,  F. Nobili,  A. Trapananti,  A. Di Cicco,  G. Aquilanti,  N. A. Katcho,  J.-M. Lopez del Amo,  J. Carrasco,  M. A. Muñoz-Márquez, T. Rojo, JOURNAL OF MATERIALS CHEMISTRY A 7, 14169 (2019).

9.       "Novel 3D flower-like micro/nano-structure FeS/N-doped-C composites as advanced cathodes with high lithium storage performances" J. Xie, J. Carrasco, R. Li H. Shen, Q. Chen, M. Yang, JOURNAL OF POWER SOURCES 431, 226 (2019).

10.   "Atomistic Insight into Glide-Driven Phase Transformations in Layered Oxides for Sodium-Ion Batteries: A Case Study on NaxVO2" O. Arcelus, J. Carrasco, ACS APPLIED MATERIALS & INTERFACES 11, 12562 (2019).

11.   "Improvement of the Cationic Transport in Polymer Electrolytes with (Difluoromethanesulfonyl)(trifluoromethanesulfonyl)imide Salts" U. Oteo, M. Martinez‐Ibañez, I. Aldalur, E. Sanchez‐Diez, J. Carrasco, M. Armand,  H. Zhang, CHEMELECTROCHEM 6, 1019 (2019).

12.   "An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning" N. A. Katcho, J. Carrete, M. Reynaud, G. Rousse, M. Casas-Cabanas, N. Mingo, J. Rodriguez-Carvajal, J. Carrasco, JOURNAL OF APPLIED CRYSTALLOGRAPHY 52, 148 (2019).

13.   "Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li7La3Zr2O12 Solid Electrolytes" F. A. García Daza, M. R. Bonilla, A. Llordés, J. Carrasco, E. Akhmatskaya, ACS APPLIED MATERIALS & INTERFACES 11, 753 (2019).


1.    "Ultrahigh Performance All Solid-State Lithium Sulfur Batteries: Salt Anion's Chemistry-Induced Anomalous Synergistic Effect" G. G. Eshetu, X. Judez, C. Li, M. Martinez-Ibañez, I. Gracia, O. Bondarchuk, J. Carrasco, L. M. Rodriguez-Martinez, H. Zhang, M. Armand, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 140, 9921 (2018).

2.     "Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)" M. L. Liriano, A. M. Larson, C. Gattinoni, J. Carrasco, A. E. Baber, E. A. Lewis, C. J. Murphy, T. J. Lawton, M. D. Marcinkowski, A. J. Therrien, A. Michaelides, E. C. H. Sykes, JOURNAL OF CHEMICAL PHYSICS 149, 034703 (2018).

3.     "Role of asymmetry in the physicochemical and electrochemical behaviors of perfluorinated sulfonamide anions for lithium batteries: A DFT study" H. Zhang, O. Arcelus, J. Carrasco, ELECTROCHIMICA ACTA 280, 290 (2018).

4.     "Magnetism of NaFePO4 and related polyanionic compounds" O. Arcelus, S. Nikolaev, J. Carrasco, I. Solovyev, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 13497 (2018).

5.      "Revealing the Mechanism of Sodium Diffusion in NaxFePO4 Using an Improved Force Field" M. R. Bonilla, A. Lozano, B. Escribano, J. Carrasco, E. Akhmatskaya, JOURNAL OF PHYSICAL CHEMISTRY C 122, 8065 (2018).

6 .    "Vertically Co-Oriented Two Dimensional Metal-organic Frameworks for Packaging Enhanced Supercapacitive Performance" T. Deng, W. Zhang, O. Arcelus, D. Wang, X. Shi, X. Zhang, J. Carrasco, T. Rojo, and W. Zheng, COMMUNICATIONS CHEMISTRY 1, 6 (2018).


1.      "Sodium vanadium nitridophosphate Na3V(PO3)3N as a high-voltage positive electrode material for Na-ion and Li-ion batteries" M. Reynaud, A. Wizner, N. A. Katcho, L. C. Loaiza, M. Galceran, J. Carrasco, T. Rojo, M. Armand, M. Casas-Cabanas, ELECTROCHEMISTRY COMMUNICATIONS 84, 14 (2017).

2.       "First-Principles Study of Sodium Intercalation in Crystalline NaxSi24 (0 < x < 4) as Anode Material for Na-ion Batteries" U. Arrieta, N. A. Katcho, O. Arcelus, J. Carrasco, SCIENTIFIC REPORTS 7, 5350 (2017).

3.       "Insight from first principles into the stability and magnetism of alkali-metal superoxide nanoclusters" O. Arcelus, N. Suaud, N. A. Katcho, J. Carrasco, JOURNAL OF CHEMICAL PHYSICS 146, 184301 (2017).

4.       "Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials" A. Lozano, B. Escribano, E. Akhmatskaya, J. Carrasco, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 10133 (2017).

5.       "Atomic-level energy storage mechanism of cobalt hydroxide electrode for pseudocapacitors" T. Deng, W. Zhang, O. Arcelus, J. Kim, J. Carrasco, S. Jo Yoo, W. T. Zheng, J. Wang, H. Tian, H. Zhang, X. Cui, T. Rojo, NATURE COMMUNICATIONS 8, 15194 (2017).

6.      "Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine NaFePO4" B. Escribano, A. Lozano,  T. Radivojevic, M. Fernández-Pendás, J. Carrasco, E. Akhmatskaya, THEORETICAL CHEMISTRY ACCOUNTS 136, 43 (2017).

7.      "Dual Substitution Strategy to Enhance Li+ Ionic Conductivity in Li7La3Zr2O12 Solid Electrolyte" L. Buannic, B. Orayech, J.-M. López Del Amo, J. Carrasco, N. A. Katcho, F. Aguesse, W. Manalastas, W. Zhang, J. Kilner, A. Llordés, CHEMISTRY OF MATERIALS 29, 1769 (2017).

8.       "Origins of Bistability and Na Ion Mobility Differences in P2- and O3-Na2/3Fe2/3Mn1/3O2 Cathode Polymorphs" N. A. Katcho, J. Carrasco, D. Saurel, E. Gonzalo, M. Han, F. Aguesse, T. Rojo, ADVANCED ENERGY MATERIALS 7, 1601477 (2017).


1.       "Room Temperature Activation of Methane and Dry Reforming with CO2 on Ni-CeO2 (111) Surfaces: Effect of Ce3+ Sites and Metal-Support Interactions on C-H bond Cleavage" P. Lustemberg, P. Ramirez, Z. Liu, R. Gutierrez, D. Grinter, J. Carrasco, S. Senanayake, J. Rodriguez, M. V. Ganduglia-Pirovano, ACS CATALYSIS 6, 8184 (2016).

2.       "Variation in Surface Energy and Reduction Drive of a Metal Oxide Lithium-Ion Anode with Stoichiometry: A DFT Study of Lithium Titanate Spinel Surfaces" B. Morgan, J. Carrasco, G. Teobaldi, JOURNAL OF MATERIALS CHEMISTRY A 4, 17180 (2016).

3.      "Dry Reforming of Methane on a Highly-Active Ni-CeO2 Catalyst: Effects of Metal-Support Interactions on C-H Bond Breaking" Z. Liu, D. Grinter, P. Lustemberg, T. Nguyen-Phan, E. W. Peterson, S. Luo, I. Waluyo, E. Crumlin, D. J. Stacchiola, J. Zhou, J. Carrasco, H. F. Busnengo, M. V. Ganduglia-Pirovano, S. Senanayake, J. A. Rodriguez, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 55, 7455 (2016).

4.      "Unveiling the electrochemical mechanisms of Li2Fe(SO4)2 polymorphs by neutron diffraction and density functional theory calculations" L. Lander, M. Reynaud, J. Carrasco, N. A. Katcho, C. Bellin, A. Polian, B. Baptiste, G. Rousse, J.-M. Tarascon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 14509 (2016).

5.      "Investigation of sodium insertion-extraction in olivine NaxFePO4 (0 < x < 1) using first-principles calculations" A. Saracibar, J. Carrasco, D. Saurel, M. Galceran, B. Acebedo, H. Anne, M. Lepoitevin, T. Rojo, M. Casas Cabanas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 13045 (2016).

6.       "The Sodium-Oxygen Battery: Steps Toward Reality" I. Landa-Medrano, C. Li, N.Ortiz-Vitoriano, I. Ruiz de Larramendi, J. Carrasco, T. Rojo, JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 1161 (2016).

7.      "Alkali Ion Incorporation into V2O5: A Non-Covalent Interactions Analysis" V. Riffet, J. Contreras-García, J. Carrasco, M. Calatayud, JOURNAL OF PHYSICAL CHEMISTRY C 120, 4259 (2016).

8.      "The Interplay of Covalency, Hydrogen Bonding and Dispersion Leads to a Long Range Chiral Network: The Example of 2-Butanol" M. L. Liriano, J. Carrasco, E. A. Lewis, C. J. Murphy, T. J. Lawton, M. D. Marcinkowski, A. J. Therrien, A. Michaelides, and E. C. H. Sykes, JOURNAL OF CHEMICAL PHYSICS 114, 094703 (2016).


1.       "Oligomeric-Schiff bases as negative electrodes for sodium ion batteries: unveiling the nature of their active redox centers" M. Lopez-Herrai, E. Castillo-Martínez, J. Carretero-Gonzalez, J. Carrasco, T. Rojo, M. Armand, ENERGY & ENVIRONMENTAL SCIENCE 8, 3233 (2015).

2.       "Electronic Structure of Sodium Superoxide Bulk, (100) Surface, and Clusters using Hybrid Density Functional: Relevance for Na-O2 Batteries" O. Arcelus, C. Li, T. Rojo, J. Carrasco, JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 2027 (2015).

3.      "In Situ and Theoretical Studies for the Dissociation of Water on an Active Ni/CeO2 Catalyst: Importance of Strong Metal-Support Interactions for the Cleavage of O-H Bonds" J. Carrasco, D. Lopez-Duran, Z. Liu, T. Duchon, J. Evans, S. D. Senanayake, E. J. Crumlin, V. Matolin, J. A. Rodriguez, M. V. Ganduglia-Pirovano, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 54, 3917 (2015).


1.       "Role of van der Waals Forces in Thermodynamics and Kinetics of Layered Transition Metal Oxide Electrodes: Alkali and Alkaline-Earth Ion Insertion into V2O5" J. Carrasco, JOURNAL OF PHYSICAL CHEMISTRY C. 118, 19599 (2014).

2.      "Hydrogen activation, diffusion, and clustering on CeO2(111): A DFT+U study" D. Fernandez-Torre, Javier Carrasco, M. V. Ganduglia-Pirovano; R. Perez, JOURNAL OF CHEMICAL PHYSICS 141, 014703 (2014).

3.      "Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces " C. J. Murphy, J. Carrasco, T. J. Lawton, M. L. Liriano, A. E. Baber, E. A. Lewis, A. Michaelides, E. C. H. Sykes, JOURNAL OF CHEMICAL PHYSICS 141, 014701 (2014).

4.      "Molecular-Level Understanding of CeO2 as a Catalyst for Partial Alkyne Hydrogenation" J. Carrasco; G. Vile, D. Fernandez-Torre, R. Perez, J. Perez-Ramirez, M. V. Ganduglia-Pirovano, JOURNAL OF PHYSICAL CHEMISTRY C 118, 5352 (2014).

5.      "Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces" J. Carrasco, W. Liu, A. Michaelides, A. Tkatchenko, JOURNAL OF CHEMICAL PHYSICS 140, 084704 (2014).

Selected Publications Before 2014

1.       "Molecular switches from benzene derivatives adsorbed on metal surfaces" W. Liu, S. N. Filimonov, J. Carrasco, A. Tkatchenko, NATURE COMMUNICATIONS 4, 2569 (2013).

2.      "A molecular perspective of water at metal interfaces" J. Carrasco, A. Hodgson, A. Michaelides, NATURE MATERIALS 11, 667 (2012).

3.      "Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers" T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides; E. C. H. Sykes, PHYSICAL REVIEW LETTERS 107, 256101 (2011).

4.      "To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals" J. Carrasco, B. Santra, J. Klimes, A. Michaelides, PHYSICAL REVIEW LETTERS 106, 026101 (2011).

5.      "c(2 x 2) Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum Defects" M. Forster, R. Raval; A. Hodgson, J. Carrasco, A. Michaelides, PHYSICAL REVIEW LETTERS 106, 046103 (2011).

6.      "Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111)" M. Mehlhorn, J. Carrasco, A. Michaelides, K. Morgenstern. PHYSICAL REVIEW LETTERS 103, 026101 (2009).

7.      "A one-dimensional ice structure built from pentagons" J. Carrasco, A. Michaelides, M. Forster, S. Haq, R. Raval, A. Hodgson, NATURE MATERIALS 8,  427 (2009).

8.      "Dynamic ion pairs in the adsorption of isolated water molecules on alkaline-earth oxide (001) surfaces" J. Carrasco, F. Illas, N. Lopez, PHYSICAL REVIEW LETTERS 100, 016101 (2008).

9.      "Manipulation and control of hydrogen bond dynamics in adsorbed ice nanoclusters" K. Morgenstern, H. Gawronski, J. Carrasco, A. Michaelides, PHYSICAL REVIEW LETTERS 101, 136102 (2008).

10.   "Ultra-low-density nanocage-based metal oxide polymorphs" J. Carrasco, F. Illas, S. T. Bromley, PHYSICAL REVIEW LETTERS 99, 235502 (2007).

11.   "When the reporter induces the effect: CO on Au1/MgO(100)/Mo(100)" M. Sterrer, M. Yulikov, T. Risse, H.-J. Freund, J. Carrasco, F. Illas, C. Di Valentin, L. Giordano, G. Pacchioni, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45, 2633 (2006).

12.   "First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides" J. Carrasco, N. Lopez, F. Illas, PHYSICAL REVIEW LETTERS 93, 225502 (2004).


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