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

Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS (001), (011) and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

Autor: Dzade, NY, de Leeuw, NH

Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory (DFT) calculations of the adsorption of thiophene and the direct desulfurization reaction p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::8db1067fb0158608f5dbed7c243a7327
https://dspace.library.uu.nl/handle/1874/362593

Tailoring Interface via Tuning the Phase and Morphology of TiO 2 for Efficient Mesoporous Perovskite Solar Cells.

Autor: Rahane GK; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Singh B; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Roy A; Environment and Sustainability Institute, University of Exeter, Penryn Campus, Cornwall TR10 9FE, U.K., Saykar NG; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Mandal A; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Afria D; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Jadhav YA; Symbiosis Center for Nanoscience and Nanotechnology (SCNN), Symbiosis International (Deemed University) (SIU), Lavale, Pune 412115 Maharashtra, India., Mali SS; Polymer Energy Materials Laboratory, School of Chemical Engineering, Chonnam National University, Gwangju 61186, South Korea., Dzade NY; Department of Energy and Mineral Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States., Rondiya SR; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India.

Publikováno v: Langmuir : the ACS journal of surfaces and colloids [Langmuir] 2024 Oct 29; Vol. 40 (43), pp. 22526-22539. Date of Electronic Publication: 2024 Oct 15.

Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative.

Autor: Ungerer MJ; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK.; School of Chemistry, University of Leeds, Leeds LS2 9JT, UK., Adei E; Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Amakali T; Department of Physics, Chemistry and Material Science, University of Namibia, Windhoek, Namibia., Botchway CH; Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Daniel LS; Department of Physics, Chemistry and Material Science, University of Namibia, Windhoek, Namibia., Darkwa J; Department of Chemistry, University of Botswana, Gaborone, Botswana., Dzade NY; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK.; Department of Energy and Mineral Engineering, Pennsylvania State University, University Park, PA, USA., Mbaiwa F; Department of Chemical and Forensic Sciences, Botswana International University of Science and Technology, Palapye, Botswana., Mensah M; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK.; Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Nyepetsi M; Department of Chemical and Forensic Sciences, Botswana International University of Science and Technology, Palapye, Botswana., Makhubela B; Department of Chemistry, University of Johannesburg, Johannesburg, South Africa., Mitchell CE; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK., Olaoye OE; Department of Chemistry, University of Botswana, Gaborone, Botswana., Oyetunji OA; Department of Chemistry, University of Botswana, Gaborone, Botswana., Sankar M; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK., Sejie FP; Department of Chemistry, University of Botswana, Gaborone, Botswana., Sheehama J; Department of Physics, Chemistry and Material Science, University of Namibia, Windhoek, Namibia., Tia R; Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana., Uahengo V; Department of Physics, Chemistry and Material Science, University of Namibia, Windhoek, Namibia., Živković A; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK.; Department of Earth Sciences, Utrecht University, 8a Princetonlaan, 3584 CB Utrecht, The Netherlands., De Leeuw NH; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK.; School of Chemistry, University of Leeds, Leeds LS2 9JT, UK.; Department of Earth Sciences, Utrecht University, 8a Princetonlaan, 3584 CB Utrecht, The Netherlands.

Publikováno v: Interface focus [Interface Focus] 2024 Aug 09; Vol. 14 (4), pp. 20240001. Date of Electronic Publication: 2024 Aug 09 (Print Publication: 2024).

Novel Au/Cu 2 NiSnS 4 Nano-Heterostructure: Synthesis, Structure, Heterojunction Band Offset and Alignment, and Interfacial Charge Transfer Dynamics.

Autor: Jadhav YA; Symbiosis Center for Nanoscience and Nanotechnology (SCNN), Symbiosis International (Deemed University) (SIU), Lavale, Pune 412115, Maharashtra, India., Rahane GK; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Goswami T; Institute of Nano Science and Technology, SAS Nagar Sector 81, Mohali, Punjab 140306, India., Jagadish K; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Chordiya K; ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner utca 3., Szeged H-6728, Hungary., Roy A; Environment and Sustainability Institute, University of Exeter, Penryn Campus, Cornwall TR10 9FE, U.K., Debnath T; Nano Physical Spectroscopy Group, Department of Chemistry, School of Natural Sciences, Shiv Nadar Institution of Eminence, Delhi NCR 201314, Uttar Pradesh, India., Jathar SB; Department of Physics, Savitribai Phule Pune University, Pune 411007, India., Devan R; Department of Metallurgy Engineering and Materials Science, Indian Institute of Technology Indore, Simrol, Indore 453552, India., Upadhyay Kahaly M; ELI-ALPS, ELI-HU Non-Profit Ltd., Wolfgang Sandner utca 3., Szeged H-6728, Hungary., Rondiya SR; Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India., Ghosh HN; School of Chemical Sciences, National Institute of Science Education and Research (NISER), Bhubaneswar 752050, Odisha, India., Dzade NY; Department of Energy and Mineral Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States.

Publikováno v: ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2024 May 01; Vol. 16 (17), pp. 21746-21756. Date of Electronic Publication: 2024 Apr 17.