All Stories

  1. Vacancy Ordering in Fe-Deficient Iron Sulfide with the NiAs-Type Structure

    Article • The Journal of Physical Chemistry C, April 2025, American Chemical Society (ACS)

    Dr David Santos-Carballal

  2. Dissociation of Hydrogen and Formation of Water at the (010) and (111) Surfaces of Orthorhombic FeNbO4

    Article • ChemPhysChem, April 2025, Wiley

    Dr David Santos-Carballal

  3. Cation doping and oxygen vacancies in the orthorhombic FeNbO4 material for solid oxide fuel cell applications: A density functional theory study

    Article • The Journal of Chemical Physics, April 2024, American Institute of Physics

    Dr David Santos-Carballal

  4. Water adsorption at the (010) and (101) surfaces of CuWO4

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr David Santos-Carballal

  5. Experimental and theoretical studies of the mechanism of oxidation of arsenopyrite in the presence of hydrogen peroxide

    Article • Applied Surface Science, November 2023, Elsevier

    Dr David Santos-Carballal

  6. Exploring the Redox Properties of the Low-Miller Index Surfaces of Copper Tungstate (CuWO4): Evaluating the Impact of the Environmental Conditions on the Water Splitting and Carbon Dioxide Reduction Processes

    Article • The Journal of Physical Chemistry C, September 2023, American Chemical Society (ACS)

    Dr David Santos-Carballal

  7. Single-atom catalysis for carbon dioxide dissociation using greigite-supported M1/Fe3S4(111) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) under electrostatic fields

    Article • Journal of Catalysis, September 2023, Elsevier

    Dr David Santos-Carballal

  8. Development of 2-in-1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents

    Article • ACS Applied Materials & Interfaces, May 2023, American Chemical Society (ACS)

    Dr David Santos-Carballal

  9. Oxygen diffusion in the orthorhombic FeNbO4 material: a computational study

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr David Santos-Carballal

  10. A DFT + U-D3 Study of the Adsorption of Hydrogen Fluoride and Ethylene Carbonate on the Niobium-Doped (001), (011), and (111) Surfaces of Lithium Manganese Oxide

    Article • Journal of The Electrochemical Society, September 2022, The Electrochemical Society

    Dr David Santos-Carballal

  11. Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications

    Article • ACS Applied Materials & Interfaces, June 2022, American Chemical Society (ACS)

    Dr David Santos-Carballal

  12. Catalytic formation of oxalic acid on the partially oxidised greigite Fe3S4(001) surface

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Dr David Santos-Carballal

  13. Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces

    Article • The Journal of Physical Chemistry C, December 2021, American Chemical Society (ACS)

    Dr David Santos-Carballal

  14. A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance

    Article • Materials Today, December 2021, Elsevier

    Dr David Santos-Carballal

  15. Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3

    Article • ACS Omega, October 2021, American Chemical Society (ACS)

    Dr David Santos-Carballal

  16. Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization

    Article • Nano Energy, October 2021, Elsevier

    Dr David Santos-Carballal

  17. TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical Investigation

    Article • ACS Applied Materials & Interfaces, July 2021, American Chemical Society (ACS)

    Dr David Santos-Carballal

  18. Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch Process

    Article • The Journal of Physical Chemistry C, May 2021, American Chemical Society (ACS)

    Dr David Santos-Carballal

  19. Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theory

    Article • American Mineralogist, March 2021, Mineralogical Society of America

    Dr David Santos-Carballal

  20. Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  21. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Dr David Santos-Carballal

  22. DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  23. The role of surface oxidation and Fe–Ni synergy in Fe–Ni–S catalysts for CO2 hydrogenation

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Dr David Santos-Carballal, Dr David J Morgan, Professor Andrew M Beale

  24. Theory: general discussion

    Article • Faraday Discussions, January 2021, Royal Society of Chemistry

    Dr David Santos-Carballal

  25. Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  26. Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  27. Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  28. Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces

    Article • South African Journal of Chemistry, January 2021, Academy of Science of South Africa

    Dr David Santos-Carballal

  29. Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers

    Article • ACS Omega, June 2020, American Chemical Society (ACS)

    Dr David Santos-Carballal

  30. Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study

    Article • Catalysts, May 2020, MDPI AG

    Dr David Santos-Carballal

  31. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4spinel (0.000 <x< 0.375): a DFT+U-D3 study

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr David Santos-Carballal

  32. Surface functionalization of ZnO:Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and early hazard detection in batteries

    Article • Journal of Materials Chemistry A, January 2020, Royal Society of Chemistry

    Dr David Santos-Carballal

  33. Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

    Article • The Journal of Physical Chemistry C, September 2019, American Chemical Society (ACS)

    Dr David Santos-Carballal

  34. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications

    Article • Materialia, September 2019, Elsevier

    Dr David Santos-Carballal

  35. Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalization

    Article • ACS Applied Materials & Interfaces, July 2019, American Chemical Society (ACS)

    Dr David Santos-Carballal

  36. Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study

    Article • The Journal of Physical Chemistry C, July 2019, American Chemical Society (ACS)

    Dr David Santos-Carballal

  37. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy

    Article • RSC Advances, January 2019, Royal Society of Chemistry

    Dr David Santos-Carballal

  38. Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions

    Article • ACS Applied Materials & Interfaces, September 2018, American Chemical Society (ACS)

    Dr David Santos-Carballal, Dr Wim Bras

  39. Understanding lithium manganese oxide (LiMn₂O₄) spinel as cathode material for lithium-ion battery.

    Article • February 2018, American Physical Society (APS)

    Dr David Santos-Carballal

  40. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr David Santos-Carballal

  41. Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory

    Article • Journal of Materials Chemistry A, January 2018, Royal Society of Chemistry

    Dr David Santos-Carballal

  42. Can naturally occurring iron-bearing minerals contribute to the carbon dioxide (CO2) reduction?

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, November 2017, Royal Society Publishing

    Dr David Santos-Carballal

  43. Synthesis, Crystal Structures, and Properties of Zeolite-Like T3 (H3 O)2 [M(CN)6 ]2 ·u H2 O (T = Co, Zn; M = Ru, Os)

    Article • European Journal of Inorganic Chemistry, June 2017, Wiley

    Dr David Santos-Carballal, Dr. Edilso Reguera

  44. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide

    Article • Journal of Nuclear Materials, May 2016, Elsevier

    Dr David Santos-Carballal

  45. Early Oxidation Processes on the Greigite Fe3S4(001) Surface by Water: A Density Functional Theory Study

    Article • The Journal of Physical Chemistry C, April 2016, American Chemical Society (ACS)

    Dr David Santos-Carballal

  46. A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr David Santos-Carballal

  47. First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

    Article • Physical Review B, May 2015, American Physical Society (APS)

    Dr David Santos-Carballal, Dr Ricardo Grau-Crespo

  48. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr David Santos-Carballal, Dr Ricardo Grau-Crespo

  49. Conformational and NMR study of some furan derivatives by DFT methods

    Article • Journal of Molecular Modeling, August 2013, Springer Science + Business Media

    Dr David Santos-Carballal

  50. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

    Article • The Journal of Chemical Physics, May 2013, American Institute of Physics

    Dr David Santos-Carballal

  51. DFT analysis of rotational barriers, 1H and 13C NMR chemical shifts in neutral and protonated furfurylidenanilines

    Article • Journal of Molecular Structure THEOCHEM, March 2008, Elsevier

    Dr David Santos-Carballal, Luis Alberto Montero Cabrera