Thesis:
Master Thesis 01:
Master in Physics, Institute of Physics
Federal University of Bahia, Salvador – Brazil
Thesis title : “Lithium Diffusion in Materials for Storage Energy:
a First Principle Study”.
In this master project, I have studied lithium diffusion mechanisms in the crystal structure of Li2FeSiO4. The framework of the density functional theory was employed together with the nudged elastic band method to have insights of the lithium diffusion in this material.
Supervisor: Prof. Dr. Jailton Souza de Almeida
Prof. Dr. Antônio Ferreira da Silva
Master Thesis 02:
Master of Science and Technology of the Materials, Applied Physics Department, Santiago de Compostela University, Santiago de Compostela- Spain
Thesis title : “ Theoretical investigation of the electronic properties of sodium clusters”.
In this master program, I have investigated the electronic properties of sodium clusters within the DFT formalism.
Supervisor: Prof. Dr. Daniel Baldomir
Prof. Dr. Manuel Pereiro
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Licentiate Thesis:
Physics and Astronomy Department, Division of Materials Theory, Uppsala University-Sweden
Thesis title : “ Elucidating Charge Migration Mechanism for Sodium Air Batteries Application”.
In this work, I have investigated, by means of the density functional theory, the diffusion of charge carriers in Na2O2 (sodium peroxide)
Supervisor: Prof. Dr. Rajeev Ahuja
Ph.D Thesis: Thesis errata:
Physics and Astronomy Department, Division of Materials Theory, Uppsala University-Sweden
Thesis title: “ Energy Storage Materials: Insights From ab Initio Theory”.
The density functional theory was used to investigate materials with application in energy storage devices,
More specifically, in rechargeable batteries.
Supervisor: Prof. Dr. Rajeev Ahuja
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Important Links:
Google Scholar:
https://scholar.google.com/citations?user=CLe6HxEAAAAJ&hl=EN
Web of Knowledge:
Research Group Page:
https://www.materialvetenskap.uu.se/solid-state-physics+/research-groups/tomas-edvinsson-group/
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Other Merits
Author and co-author of 30 papers in refereed journals including Nature Communications, Journal of Material Chemistry A, Nano Energy, ACS applied materials & interfaces, Energy Storage Materials, etc. These are cited more than 981 times (H-index 18) on Google Scholar (https://scholar.google.com/citations?user=CLe6HxEAAAAJ&hl=EN).
Participation in over 14 international events with oral or poster presentations.
Referee for Journal of Chemical Physics, PhysChemChemPhys and JPCC and etc.
2020 Faculty opponent for the thesis qualification of Sergio Leonardo Nhapulo, Federal University of Bahia, Brazil
2012 International Ph.D. invited student at Santiago de Compostela University.
2009 Visiting student at Uppsala University (2009/09-2010/02)
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List of selected publications
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2022
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R. B. Araujo, I. B. Pehlivana and T. Edvinsson, High-entropy alloy catalysts: Fundamental aspects, promises towards electrochemical NH3 production, and lessons to learn from deep neural networks, Nano Energy 105, 108027, 2022
​R. B. Araujo, G. L. S. Rodrigues, E. C. dos Santos, L. G. M. Pettersson, Adsorption Energies on Transition Metal Surfaces: Towards an Accurate and Balanced Description, Nature Communications 13 (1), 1-14, 2022
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X. Yu, R. B. Araujo, Z. Qiu, E. C. dos Santos, A. Anil, A. Cornell, L. G. M. Pettersson, and M. Johnsson, Hydrogen evolution linked to selective oxidation of glycerol over CoMoO4 – a theoretically predicted catalyst, Advanced Energy Materials, 2022, 2103750.
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2021
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E. C. dos Santos, R. B. Araujo, M. Valter, G. Salazar-Alvarez, M. Johnsson, M. Bajdich, F. Abild-Pedersen, L. G. M. Pettersson, Efficient Screening of Bi-Metallic Electrocatalysts for Glycerol Valorization, Electrochimica Acta, 2021, 398, 139283.
R. B. Araujo, V. Thangavel, P. Johansson, Towards novel calcium battery electrolytes by efficient computational screening, Energy Storage Materials, 2021, 39, 89-95.
2020
R. B. Araujo, D. Martín-Yerga, E. C. dos Santos, A. Cornell, L. G. M. Pettersson, Elucidating the role of Ni to enhance the methanol oxidation reaction on Pd electrocatalysts, Electrochimica Acta, 2020, 360, 136954.
H. G. Rasheev, R. B. Araujo, A. Tadjer, P. Johansson, Fundamental promise of anthraquinone functionalized graphene based next generation battery electrodes: a DFT study, Journal of Materials Chemistry A, 2020, 8 (28), 14152-14161.
2019
D. Monti D, A. Ponrouch A, R. B. Araujo, F. Barde, Johansson P and M. R. Palacin, Multivalent Batteries—Prospects for High Energy Density: Ca Batteries, 2020, The Journal of Physical Chemistry C, 2019, 123 (49), 29524-29532
J. D. Forero-Saboya, E. Marchante, R. B. Araujo, D. Monti, P. Johansson and A. Ponrouch, Cation solvation and physicochemical properties of Ca battery electrolytes, The Journal of Physical Chemistry C, 20219, 123 (49), 29524-29532.
2018
S. Chakraborty, A. Banerjee, T. Watcharatharapong, R. B. Araujo and R. Ahuja, Current computational trends in polyanionic cathode materials for Li and Na batteries, Journal of Physics: Condensed Matter, 2018, 30, 28.
A. Banerjee, R. B. Araujo, M. Sjödin and R. Ahuja, Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries, Nano Energy,2018, 47, 301-308.
A. J. Bhattacharyya, S. Das, D. Swain D, T. N. Guru Row, R. Ahuja, R. B. Araujo, S. Shi, Alloying in an Intercalation Host: Metal Titanium Niobates as Anodes for Rechargeable Alkali-Ion Batteries, Chemistry–An Asian Journal,13 (3), 2018, 299-310.
V. Shukla, R. B. Araujo, N.K. Jena, R. Ahuja, Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries, Physical Chemistry Chemical Physics, 2018, 20, 22008.
2017
V. Shukla, R. B. Araujo, N. K. Jena and R. Ahuja, The Curious Case of Two Dimensional Si2BN: A High-capacity Battery Anode Material. Nano Energy, 2017, 41, 251-260.
Rafael B. Araujo, A. Banerjee and R. Ahuja, Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries, J. Phys. Chem. C, 2017, 121, 14027.
R. B. Araujo, A. Banerjee, P. Panigrahi, L. Yang, M. Strømme, M. Sjödin, C. M. Araujo and R. Ahuja, Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application, J. Matter. Chem. A, 2017, 5, 4430-4454.
N. K. Jena, R. B. Araujo, V. Shukla and R. Ahuja, Borophane as a Benchmate of Graphene: A Potential 2D Material for Anode of Li and Na-Ion Batteries. ACS Appl. Mater. Interfaces, 2017, 9, 16148–16158.
R. B Araujo, A. Banerjee, P. Panigrahi, L. Yang, M. Sjödin, M. Strømme, C. M. Araujo and R. Ahuja, Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries, Phys. Chem. Chem. Phys, 2017, 19, 3307-3314.
D. Dwibedi, R. Gond, A. Dayamani, R. B. Araujo, S. Chakraborty, R. Ahuja and P. Barpanda, Na2.32Co1.84(SO4)3 as a New Member of Alluaudite Family of High-Voltage Sodium Battery Cathode, Dalton Trans., 2017,46, 55-63.
2016
A. Banerjee, R. B. Araujo and R. Ahuja, Unveiling the Thermodynamic and Kinetic Properties of NaxFe(SO4)2 (x= 0-2): Toward a High-capacity and Low-cost Cathode Material, J. Mater. Chem. A, 2016, 4, 17960-17969.
D. Dwibedi, C. D. Ling, R. B. Araujo, S. Chakraboty, S. Duraisamy, N. Munichandraiah, R. Ahuja and P. Barpanda, Ionothermal Synthesis of High-Voltage Alluaudite Na2+2xFe2-x(SO4)3 Sodium Insertion Compound: Structural, Electronic, and Magnetic Insights, ACS Appl. Mater. Interfaces, 2016, 8 (11), 6982-699.
R. B. Araujo, S. Chakraborty, P. Barpanda and R. Ahuja, Na2M2(SO4)3 (M=Fe, Mn, Co and Ni): Towards High Voltage Sodium Battery Application, Physical Chemistry Chemical Physics, 2016, 18 (14), 9658-9665.
S. Das, D. Dutta, R. B. Araujo, S. Chakraborty, R. Ahuja and A. J. Bhattacharyya, Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery, Phys. Chem. Chem. Phys., 2016,18, 22323- 22330.
R. B. Araujo and R. Ahuja, Evaluating bulk Nb2O2F3 for Li-battery electrode application Physical Chemistry Chemical Physics, 2016, 18 (5), 3530-3535.
R. B. Araujo, M. S. Islam, S. Chakraborty and R. Ahuja, Predicting electrochemical properties and ionic diffusion in Na2+2xMn 2−x(SO4)3: crafting a promising high voltage cathode material, Journal of Materials Chemistry A, 2016, 4, 451-457.
2015
D. Dwibedi, R. B. Araujo, S. Chakraborty, P. P. Shanbogh, N. G. Sundaram, R. Ahuja and P. Barpanda, Na2.44 Mn1.79(SO4)3: a new member of the alluaudite family of insertion compounds for sodium ion batteries, Journal of Materials Chemistry A 3 (36), 2015, 18564-18571.
R. B. Araujo, S. Chakraborty and R. Ahuja, Unveiling the charge migration mechanism in Na2O2: implications for sodium–air batteries, Physical Chemistry Chemical Physics, 2015, 17 (12), 8203-8209.
R. B. Araujo, J. S. de Almeida, A. F. da Silva and R. Ahuja, Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential, Journal of Applied Physics, 2015, 118 (12), 125107.
2014
C. G. Almeida, R. B. Araujo, R. G. Yoshimura, A. J. S. Mascarenhas, A. F. da Silva, C. M. Araujo and L. A. Silva, Photocatalytic hydrogen production with visible light over Mo and Cr-doped BiNb (Ta)O4, International journal of hydrogen energy 39 (3), 2014, 1220-1227.
2013
R. B. Araujo, J. S. De Almeida and A. F. da Silva, Electronic properties of III-nitride semiconductors: A firstprinciples investigation using the Tran-Blaha modified Becke-Johnson potential, Journal of Applied Physics, 2013, 114 (18), 183702.
R. B. Araujo, J. S. de Almeida, R. H. Scheicher, A. F. da Silva and R. Ahuja, “First-principles investigation of Li ion diffusion in Li2FeSiO4”, Solid State Ionics, 2013, 247, 8-14.
R. B. Araujo, J. S. de Almeida, R. H. Scheicher, A. F. da Silva and R. Ahuja, Lithium transport investigation in LixFeSiO 4: A promising cathode material, Solid State Communications, 2013, 173, 9-13.