Items where authors include "Santos-Carballal, D"

Article

Santos-Carballal, D orcid.org/0000-0002-3199-9588 and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2023) 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. Journal of Catalysis, 425. pp. 89-104. ISSN 0021-9517

Lupan, O, Magariu, N, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (7 more authors) (2023) Development of 2-in-1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents. ACS Applied Materials & Interfaces, 15 (22). pp. 27340-27356. ISSN 1944-8244

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Lupan, O, Magariu, N et al. (6 more authors) (2023) Al2O3/ZnO Composite-Based Sensors for Battery Safety Applications: An Experimental and Theoretical Investigation. Nano Energy, 109. 108301. ISSN 2211-2855

Wang, X, De Leeuw, N orcid.org/0000-0002-8271-0545 and Santos-Carballal, D (2023) Oxygen diffusion in the orthorhombic FeNbO4 material: A computational study. Physical Chemistry Chemical Physics. ISSN 1463-9076

Santos-Carballal, D orcid.org/0000-0002-3199-9588 and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) Catalytic formation of oxalic acid on the partially oxidised greigite Fe3S4(001) surface. Physical Chemistry Chemical Physics, 24 (34). pp. 20104-20124. ISSN 1463-9076

Ramogayana, B, Santos-Carballal, D, Maenetja, KP et al. (3 more authors) (2022) 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. Journal of Electrochemical Society, 169 (9). 090507. ISSN 0013-4651

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Maenetja, KP et al. (3 more authors) (2022) 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. Journal of The Electrochemical Society, 169 (9). 090507. ISSN 0013-4651

Lupan, O, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Magariu, N et al. (10 more authors) (2022) Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications. ACS Applied Materials and Interfaces, 14 (25). pp. 29331-29344. ISSN 1944-8244

Wang, X, Santos-Carballal, D orcid.org/0000-0002-3199-9588 and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces. Journal of Physical Chemistry C, 125 (50). pp. 27566-27577. ISSN 1932-7447

Kong, Y, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Martin, D et al. (11 more authors) (2021) A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance. Materials Today, 51. pp. 96-107. ISSN 1369-7021

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Maenetja, KP et al. (2 more authors) (2021) Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3. ACS Omega, 6 (44). pp. 29577-29587. ISSN 2470-1343

Santos-Carballal, D, van Sittert, CGCE and De Leeuw, NH (2021) Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts. South African Journal of Chemistry, 74 (SE1). pp. 1-2. ISSN 0379-4350

Lupan, O, Ababii, N, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (11 more authors) (2021) Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization. Nano Energy, 88. 106241. ISSN 2211-2855

Lupan, O, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Ababii, N et al. (13 more authors) (2021) TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical Investigation. ACS Applied Materials and Interfaces, 13 (27). pp. 32363-32380. ISSN 1944-8244

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch Process. Journal of Physical Chemistry C, 125 (22). pp. 11891-11903. ISSN 1932-7447

Anand, M, Baletto, F, Bugaev, A et al. (32 more authors) (2021) Theory: general discussion. Faraday Discussions, 229. pp. 131-160. ISSN 1359-6640

Liang, X, Lin, X, Wei, G et al. (6 more authors) (2021) Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theory. American Mineralogist: International Journal of Earth & Planetary Materials Research, 106 (3). pp. 374-388. ISSN 0003-004X

Mitchell, CE, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Beale, AM et al. (4 more authors) (2021) The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO2 hydrogenation. Faraday Discussions. ISSN 1359-6640

Ungerer, MJ, Santos-Carballal, D orcid.org/0000-0002-3199-9588, van Sittert, CGCE et al. (1 more author) (2021) Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study. South African Journal of Chemistry, 74. pp. 57-68. ISSN 0379-4350

Malatji, KT, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Terranova, U et al. (2 more authors) (2021) Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study. South African Journal of Chemistry, 74. pp. 3-7. ISSN 0379-4350

Cadi-Essadek, A, Roldan, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (3 more authors) (2021) DFT plus U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4. The South African Journal of Chemistry, 74. pp. 8-16. ISSN 0379-4350

Peck, MA, Santos-Carballal, D orcid.org/0000-0002-3199-9588, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2021) Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering. The South African Journal of Chemistry, 74. pp. 69-72. ISSN 0379-4350

Meerholz, K, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Terranova, U et al. (3 more authors) (2021) Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces. The South African Journal of Chemistry, 74. pp. 36-41. ISSN 0379-4350

Faulkner, C, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Plant, DF et al. (1 more author) (2020) Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers. ACS Omega, 5 (24). acsomega.0c00813. pp. 14340-14353. ISSN 2470-1343

Ungerer, MJ, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A et al. (2 more authors) (2020) Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study. Catalysts, 10 (5). 558. ISSN 2073-4344

Vahl, A, Lupan, O, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (12 more authors) (2020) 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. Journal of Materials Chemistry A. ISSN 2050-7488

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Aparicio, PA et al. (4 more authors) (2020) Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics, 22 (12). pp. 6763-6771. ISSN 1463-9076

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions. ISSN 1359-6640

Ungerer, MJ, Santos-Carballal, D, Cadi-Essadek, A et al. (2 more authors) (2019) Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections. The Journal of Physical Chemistry C, 123 (45). pp. 27465-27476. ISSN 1932-7447

Farkaš, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A et al. (1 more author) (2019) A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia, 7. 100381. ISSN 2589-1529

Postica, V, Vahl, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (9 more authors) (2019) Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalization. ACS Applied Materials & Interfaces, 11 (34). pp. 31452-31466. ISSN 1944-8244

Gambu, TG, Terranova, U, Santos-Carballal, D et al. (4 more authors) (2019) Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study. The Journal of Physical Chemistry C, 123 (33). pp. 20522-20531. ISSN 1932-7447

Botha, LM, Santos-Carballal, D, Terranova, U et al. (4 more authors) (2019) Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances, 9 (30). pp. 16948-16954. ISSN 2046-2069

Postica, V, Vahl, A, Strobel, J et al. (11 more authors) (2018) Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory. Journal of Materials Chemistry A, 6 (46). pp. 23669-23682. ISSN 2050-7488

Zakaria, SNA, Hollingsworth, N, Islam, HU et al. (8 more authors) (2018) Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions. ACS Applied Materials & Interfaces, 10 (38). pp. 32078-32085. ISSN 1944-8244

Posada-Pérez, S, Santos-Carballal, D, Terranova, U et al. (3 more authors) (2018) CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics, 20 (31). pp. 20439-20446. ISSN 1463-9076

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Ngoepe, PE and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn₂O₄ spinel. Physical Review B, 97 (8). 085126. ISSN 2469-9950

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A, Dzade, NY et al. (1 more author) (2018) Reactivity of CO₂on the surfaces of magnetite (Fe₃O₄), greigite (Fe₃S₄) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 376 (2110). 20170065. ISSN 1364-503X

Reguera, L, López, NL, Rodríguez-Hernández, J et al. (5 more authors) (2017) Synthesis, Crystal Structures, and Properties of Zeolite‐Like T3(H3O)2[M(CN)6]2·uH2O (T = Co, Zn; M = Ru, Os). European Journal of Inorganic Chemistry, 2017 (23). pp. 2980-2989. ISSN 1434-1948

Shields, AE, Santos-Carballal, D orcid.org/0000-0002-3199-9588 and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide. Journal of Nuclear Materials, 473. pp. 99-111. ISSN 0022-3115

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Early Oxidation Processes on the Greigite Fe₃S⁴(001) Surface by Water: A Density Functional Theory Study. The Journal of Physical Chemistry C, 120 (16). pp. 8616-8629. ISSN 1932-7447