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Akademický článek

Combining nano-physical and computational investigations to understand the nature of “aging” in dermal collagen

Autor: Ahmed T, Nash A, Clark KEN, Ghibaudo M, de Leeuw NH, Potter A, Stratton R, Birch HL, Enea Casse R, Bozec L

Publikováno v: International Journal of Nanomedicine, Vol Volume 12, Pp 3303-3314 (2017)

Tarek Ahmed,1 Anthony Nash,2 Kristina EN Clark,3 Marion Ghibaudo,4 Nora H de Leeuw,2 Anne Potter,4 Richard Stratton,3 Helen L Birch,5 Ramona Enea Casse,4 Laurent Bozec1 1Division of Biomaterials and Tissue Engineering, Eastman Dental Institute, Unive

Externí odkaz: https://doaj.org/article/8c3822cab3d34291976c29951fc49176

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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

Autor: Ramogayana, B, Santos-Carballal, D, Maenetja, KP, malatji, KT, De Leeuw, NH, Ngoepe, P

Cationic doping has played an important role in the improvement and development of more efficient cathode materials for secondary lithium-ion batteries. In lithium manganese oxides, it was recommended as one of the most effective methods of reducing

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::144e15e3e3e7533d10823977b4c7518d

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

Autor: Santos-Carballal, D, De Leeuw, NH

Greigite (Fe3S4), with its ferredoxin-like 4Fe-4S redox centres, is a naturally occurring mineral capable of acting as a catalyst in the conversion of carbon dioxide (CO2) into low molecular-weight organic acids (LMWOAs), which are of paramount signi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::df4bfdc70328c4ecca8c81017c2fc37e

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The Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a Computational Study

Autor: Silveri, F, Quesne, MG, Viñes, F, Illas, F, Catlow, CRA, De Leeuw, NH

We present a computational study of the activity and selectivity of early transition-metal carbides as carbon dioxide reduction catalysts. We analyze the effects of the adsorption of CO2 and H2 on the (001), (011), and metal-terminated (111) surfaces

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::731c0f7306f2b077c324067b3a50d677
https://eprints.whiterose.ac.uk/183796/8/acs.jpcc.1c10180.pdf

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First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

Autor: Farkaš, B, Živković, A, Uahengo, V, Dzade, NY, De Leeuw, NH

The resurgence of interest in zinc phosphide compounds as efficient solar absorbers has initiated increasing efforts to improve their stability under humid and oxygen-rich conditions. Although organic functionalization has been suggested as a promisi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::d47bd7b33ac0ba2ac107561b603a91cb

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Magnetic structure and exchange interactions in pyrrhotite end member minerals: hexagonal FeS and monoclinic Fe7S8

Autor: Živković, A, King, HE, Wolthers, M, de Leeuw, NH

Iron mono-sulphides, or pyrrhotites, are minerals present in the Earth's crust and mantle as well as major magnetic constituents of several classes of meteorites, thus are of interest to a wide range of disciplines including geology, geophysics, geoc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4f69019bd7244c36188ef32a841430f2

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How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC³ and Zr₄SiC₃ tune reactivity: A computational study

Autor: Quesne, MG, Catlow, CRA, De Leeuw, NH

We present several in silico insights into the MAX-phase of early transition metal silicon carbides and explore how these affect carbon dioxide hydrogenation. Periodic density functional methodology is applied to models of Ti4SiC3, V4SiC3, Nb4SiC3 an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::3b51c8ca3342e709f20b6a7d3c638408
https://eprints.whiterose.ac.uk/170748/14/d1fd00004g.pdf

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Activating the FeS (001) Surface for CO₂ Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study

Autor: Dzade, NY, De Leeuw, NH

As a promising material for heterogeneous catalytic applications, layered iron (II) mono‐ sulfide (FeS) contains active edges and an inert basal (001) plane. Activating the basal (001) plane could improve the catalytic performance of the FeS materi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::d1e277e9d023ee49041e8aef6ce80856
https://eprints.whiterose.ac.uk/169960/3/catalysts-11-00127.pdf

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DFT plus U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4

Autor: Cadi-Essadek, A, Roldan, A, Santos-Carballal, D, Ngoepe, PE, Claeys, M, de Leeuw, NH

Cobalt nanoparticles play an important role as a catalyst in the Fischer-Tropsch synthesis. During the reaction process, cobalt nanoparticles can become oxidized leading to the formation of two phases: CoO rock-salt and Co3O4 cubic spinel. Experiment

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::ac2682ea335be302489f02ef18aff43d
https://eprints.whiterose.ac.uk/181008/1/05.pdf

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

Autor: Malatji, KT, Santos-Carballal, D, Terranova, U, Ngoepe, PE, De Leeuw, NH

LiMn2O4 spinel is a promising cathode material for secondary lithium-ion batteries. Despite showing a high average voltage of lithium intercalation, the material is structurally unstable, undergoing lowering of the crystal symmetry due to Jahn-Teller

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=core_ac_uk__::98c378a72967c12168ffea0e13d99780
https://eprints.whiterose.ac.uk/170222/7/06.pdf

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