Carlos Moyses Graca Araujo
Forskare vid Institutionen för fysik och astronomi; Materialteori
- Telefon:
- 018-471 32 38
- E-post:
- moyses.araujo@physics.uu.se
- Besöksadress:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postadress:
- Box 516
751 20 UPPSALA
Forskare vid Institutionen för fysik och astronomi; Materialteori; Materialteori
- Telefon:
- 018-471 32 38
- E-post:
- moyses.araujo@physics.uu.se
- Besöksadress:
- Ångströmlaboratoriet, Lägerhyddsvägen 1
- Postadress:
- Box 516
751 20 UPPSALA
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Kort presentation
Denna text finns inte på svenska, därför visas den engelska versionen.
I am a condensed matter physicist with strong interest on renewable and clean energy science. My research group employs density functional theory, along with molecular dynamics and Monte Carlo simulations, to investigate physical-chemical processes in condensed matter that are relevant for energy conversion and storage. More specifically, we are interested on operando spectroscopy, battery materials and photo-electro-catalysis.
Nyckelord
- first-principles theory
- renewable energy
Biografi
Denna text finns inte på svenska, därför visas den engelska versionen.
Dr. Carlos Moyses Araujo received his PhD degree, in Condensed Matter Physics, from UU. Thereafter, he has held a postdoc position at the Royal Institute of Technology (KTH) in Stockholm with a distinguished scholarship from the Swedish Research Council (VR). As a recognition of his work in Sweden, he has won three research awards, viz. Benzelius prize (from the Royal Society of Sciences in Uppsala), Ångstrom Premium (UU), and Bjurzon’s Premium (the highest award for PhD thesis at UU). In 2011, he has moved for a postdoc in USA, at Yale University, with a prestigious scholarship from the Yale Climate and Energy Institute (YCEI). Besides his work at the YCEI, his research was also carried out within the Energy Frontier Research Center (EFRC) funded by the Department of Energy and coordinated by General Electric Company (GE), in which Yale was one of the partners. This is a large collaboration pursuing a novel energy storage system, and there he was exposed to a diverse network of scientists, specialized in energy materials, involving Stanford University, Lawrence Berkley National Laboratory, University of California - Berkley and GE. In 2014, he was awarded the Young Research grant from the Swedish Research Council, which gave him the support to stablish and expand his research group.
Forskning
Denna text finns inte på svenska, därför visas den engelska versionen.
Dr. Araujo’s research combines density functional theory, implicit solvation models, molecular dynamics/Monte Carlo simulations, spectroscopy and thermodynamics assessment to investigate systems spanning solvated molecules, interfaces and bulk materials. The primary objective is to develop novel methods for computer-aided energy-materials design employing first-principles theory. He has initiated three independent research lines that are complementary to the activities of the Division of Materials Theory at UU. The first is related to the operando spectroscopy where he is developing methods to investigate the x-ray spectroscopy properties of complex proton-coupled electron transfer reactions in liquid environment, and lithium insertion reaction in battery materials, through the combination of Monte Carlo and Molecular Dynamics simulations with first-principles XPS and NEXAFS calculations in a sequential approach. In a second project, Dr. Araujo’s research group focuses on the physics and design of novel energy storage materials for applications on Li- metal and organic battery technologies. The aim is to develop a high-throughput computational materials design approach to search for stable and high-energy density electrodes. Finally, Dr. Araujo’s team undertake research also on computational photo-electro-catalysis with focus on the physics of polymeric compounds and 2D materials. For instance, they are investigating two contrasting model systems - semimetallic WTe2 and semiconducting MoS2 – with the primary goal of understanding the interplay between the electron injection and the thermodynamic of hydrogen adsorptions for the hydrogen evolution reaction. All the aforementioned research activities have resulted in a number of publications in prestigious journals, e.g. Energy and Environmental Science (IF: 29.5), Advanced Materials (IF: 19.8), chemistry of materials (IF: 9.5). He has a total of 86 published papers with about 2300 citations and H-index 24.
Publikationer
Senaste publikationer
- Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries (2025)
- Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers (2024)
- The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations (2024)
- Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer (2024)
- Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery (2024)
Alla publikationer
Artiklar
- Ab initio investigation of ZnV2O4, ZnV2S4, and ZnV2Se4 as cathode materials for aqueous zinc-ion batteries (2025)
- Aqueous Processed All-Polymer Solar Cells with High Open-Circuit Voltage Based on Low-Cost Thiophene-Quinoxaline Polymers (2024)
- The sensitive aspects of modelling polymer-ceramic composite solid-state electrolytes using molecular dynamics simulations (2024)
- Inducing molecular orientation in solution-processed thin films of fluorene-bithiophene-based copolymer (2024)
- Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery (2024)
- An evolutionary-driven AI model discovering redox-stable organic electrode materials for alkali-ion batteries (2023)
- Unveiling the impact of exchange-correlation functionals on the description of key electronic properties of non-fullerene acceptors in organic photovoltaics (2023)
- Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution (2023)
- Mass Transport in "Water-in-Polymer Salt" Electrolytes (2023)
- Pressure effect on the structural, electronic, and magnetic properties of the battery cathode material LiMn2O4 (2023)
- On the Conformation of Dimeric Acceptors and Their Polymer Solar Cells with Efficiency over 18 % (2023)
- Tetraphenylporphyrin electrocatalysts for the hydrogen evolution reaction: applicability of molecular volcano plots to experimental operating conditions (2023)
- 2023 Roadmap on molecular modelling of electrochemical energy materials (2023)
- On the energy gap determination of organic optoelectronic materials (2022)
- Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis (2022)
- Effects of Flexible Conjugation-Break Spacers of Non-Conjugated Polymer Acceptors on Photovoltaic and Mechanical Properties of All-Polymer Solar Cells (2022)
- Amorphisation-induced electrochemical stability of solid-electrolytes in Li-metal batteries (2022)
- Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand (2022)
- Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction (2022)
- Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials (2022)
- Artificial intelligence driven in-silico discovery of novel organic lithium-ion battery cathodes (2022)
- Small Organic Molecule Based on Benzothiadiazole for Electrocatalytic Hydrogen Production (2021)
- Effect of the Niobium Doping Concentration on the Charge Storage Mechanism of Mesoporous Anatase Beads as an Anode for High-Rate Li-Ion Batteries (2021)
- Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory (2021)
- Carbon dioxide reduction mechanism on Ru-based electrocatalysts [Ru(bpy)(2)(CO)(2)](2+) (2021)
- A new CBD-CC-E spectral similarity scale for optimizing computer-simulated UV?vis spectra (2021)
- Absolute surface energies of wurtzite (101‾1) surfaces and the instability of the cation-adsorbed surfaces of II-VI semiconductors (2021)
- 3D Lattice-Matching Layered Hydroxide Heterostructure with Improved Interfacial Charge Transfer and Ion Diffusion for High Energy Density Supercapacitor (2021)
- Structure-property relationships in organic battery anode materials (2021)
- Assessing the Donor-Acceptor Nature and the Electrochemical Stability of a Fluorene-Diketopyrrolopyrrole-Thiophene-Based Copolymer (2021)
- Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid Electrolytes (2020)
- Tuning the Electrochemical Properties of Organic Battery Cathode Materials (2020)
- Thermoplastic polyurethane - Ti3C2(T-x) MXene nanocomposite (2020)
- g-C3N4/WTe2 Hybrid Electrocatalyst for Efficient Hydrogen Evolution Reaction (2020)
- π-Conjugation Enables Ultra-High Rate Capabilities and Cycling Stabilities in Phenothiazine Copolymers as Cathode-Active Battery Materials (2019)
- Molecular origin of efficient hole transfer from non-fullerene acceptors (2019)
- On the Mechanism of Carbon Dioxide Reduction on Sn-Based Electrodes (2019)
- Tailoring the Electron-Rich Moiety in Benzothiadiazole-Based Polymers for an Efficient Photocatalytic Hydrogen Evolution Reaction (2019)
- Symmetric Small-Molecules With Acceptor-Donor-Acceptor Architecture for Efficient Visible-Light Driven Hydrogen Production (2019)
- Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations (2019)
- Insights into the Li-Metal/Organic Carbonate Interfacial Chemistry by Combined First-Principles Theory and X-ray Photoelectron Spectroscopy (2019)
- Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms (2019)
- Initial Steps in PEO Decomposition on a Li Metal Electrode (2019)
- Hydrated Electron Generation by Excitation of Copper Localized Surface Plasmon Resonance (2019)
- Structural and Electronic Properties of Cu2MnSnS4 from Experiment and First-Principles Calculations (2019)
- X‑ray Photoelectron Fingerprints of High-Valence Ruthenium−Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment (2019)
- Unveiling the Interfacial Effects for Enhanced Hydrogen Evolution Reaction on MoS2/WTe2 Hybrid Structures (2019)
- On the Design of Donor Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction (2018)
- The electronic and optical properties of the sulvanite compounds (2018)
- Spectroscopic Fingerprints of Intermolecular H-Bonding Interactions in Carbon Nitride Model Compounds (2018)
- Revealing the Contribution of Individual Factors to Hydrogen Evolution Reaction Catalytic Activity (2018)
- Assessing Electrochemical Properties of Polypyridine and Polythiophene for Prospective Application in Sustainable Organic Batteries (2017)
- Designing strategies to tune reduction potential of organic molecules for sustainable high capacity batteries application (2017)
- Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations (2017)
- Density Functional Theory Modeling the Interfacial Chemistry of the LiNO3 Additive for Lithium-Sulfur Batteries by Means of Simulated Photoelectron Spectroscopy (2017)
- Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride (2017)
- An experimental and theoretical study of an efficient polymer nano-photocatalyst for hydrogen evolution (2017)
- Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides (2017)
- Surface gradients in cemented carbides from first-principles-based multiscale modeling (2017)
- Electrolyte decomposition on Li-metal surfaces from first-principles theory (2016)
- Effects of the large distribution of CdS quantum dot sizes on the charge transfer interactions into TiO2 nanotubes for photocatalytic hydrogen generation (2016)
- Superlithiation of Organic Electrode Materials (2016)
- Electronic transitions induced by short-range structural order in amorphous TiO2 (2016)
- Assessing photocatalytic power of g-C3N4 for solar fuel production (2015)
- Soft X-ray Spectroscopic Properties of Ruthenium Complex Catalyst under CO2 Electrochemical Reduction Conditions (2015)
- Photocatalytic hydrogen production with visible light over Mo and Cr-doped BiNb(Ta)O-4 (2014)
- Disorder-induced Room Temperature Ferromagnetism in Glassy Chromites (2014)
- Crafting ferromagnetism in Mn-doped MgO surfaces with p-type defects (2014)
- Hole induced Jahn Teller distortion ensuing ferromagnetism in Mn-MgO (2014)
- Identifying Key Properties of Electrolytes for Light-Emitting Electrochemical Cells (2014)
- A Comparison Between Hybrid Functional, GW Approach and the Bethe Salpether Equation (2014)
- Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts (2014)
- Single-layer MoS2 as an efficient photocatalyst (2013)
- Water adsorption on ZnO(10(1)over-bar0) (2012)
- Semimetallic dense hydrogen above 260 GPa (2012)
- Semimetallic dense hydrogen above 260 GPa (2012)
- Li-Na ternary amidoborane for hydrogen storage (2012)
- Structural characterization of amorphous YCrO3from first principles (2012)
- Structural characterization of amorphous YCrO3 from first principles (2012)
- Study of electronic and optical properties of BiTaO4 for photocatalysis (2012)
- Band gap engineering by anion doping in the photocatalyst BiTaO4 (2012)
- Excellent Catalytic Effects of Graphene Nanofibers on Hydrogen Release of Sodium alanate (2012)
- C-60-mediated hydrogen desorption in Li-N-H systems (2012)
- Ab initio study of lithium-doped graphane for hydrogen storage (2011)
- Water Interaction with native defects on rutile TiO2 nanowire (2011)
- Theoretical study of C60 as catalyst for dehydrogenation in LiBH4 (2011)
- Tuning magnetic properties of In2O3 by control of intrinsic defects (2010)
- Dehydrogenation associated with Ti catalyst in sodium alanate (2010)
- Understanding from First-Principles Why LiNH2BH3 · NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3 (2010)
- Carbon nanomaterials as catalysts for hydrogen uptake and release in NaAlH4 (2009)
- Potassium-modified Mg(NH2)2/2 LiH system for hydrogen storage (2009)
- Electronic and optical properties of pressure induced phases of MgH2 (2005)
- Role of Titanium in Hydrogen Desorption in Crystalline Sodium Alanate (2005)
- Role of titanium in hydrogen desorption in crystalline sodium alanate (2005)
- Pressure-induced structural phase transition in NaBH4 (2005)
- Electronic and optical properties of MgH2: a first-principle GW investigation (2005)
- Vacancy Mediated Hydrogen Desorption in NaAlH4 (2005)
- Carbon Dioxide Reduction Mechanism on Ru-based Electrocatalysts
- Spectroscopic Fingerprints of Carbon Nitride Functional Groups Locked-up in Intermolecular H-bonding Interactions
- Hydrated Electron Generation by Excitation of Localized Surface Plasmons in Copper Nanoparticles
- An AI-kernel discovering redox-stable organic electrode materials for alkali-ion batteries
- Ligand protonation and optimization of the hydrogen evolution reaction mechanism in tetraphenylporphyrins