Integrated Materials Design Centre in Kensington, New South Wales | Organisation

Integrated Materials Design Centre

Locality: Kensington, New South Wales

Address: UNSW 2052 Kensington, NSW, Australia

Website: http://www.imdc.unsw.edu.au

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25.01.2022 In Operando Self-Healing of Perovskite Electrocatalysts: A Case Study of SrCoO3 for the Oxygen Evolution Reaction Abstract: Perovskites are promising catalysts for oxygen evolution reactions (OER); among them, SrCoO3 is one of the best for these reactions. We study the O* intermediates and the role of surface oxygen vacancies of SrCoO3 during OER. A self-healing mechanism is proposed in which O* are incorporated into the surface to recover the redox capabilities of the material. See more at http://onlinelibrary.wiley.com//10.1002/ppsc.201600280/full

25.01.2022 The Nobel Prize in Chemistry 2016 The Royal Swedish Academy of Sciences has decided to award the Nobel Prize in Chemistry 2016 to Jean-Pierre Sauvage... University of Strasbourg, France Sir J. Fraser Stoddart Northwestern University, Evanston, IL, USA and Bernard L. Feringa University of Groningen, the Netherlands "for the design and synthesis of molecular machines" See more at https://www.nobelprize.org/nobel_pri/chemistry/laureates//

25.01.2022 Hybrid Electrocatalyst Architectures: Aren’t we just modulating the Fermi Level? The Integrated Materials Design Centre at UNSW Australia publishes an important theoretical analysis in ACS Catalysis of the role of electron transfer and Fermi level modulation in hybrid electrocatalyst materials used for the formation of hydrogen from water. Forming hydrogen from water is an incredibly important process, since hydrogen is an ideal energy storage reservoir as a clean burning fue...l. Excess electrical power generated from volatile sources (e.g. solar or wind) can be utilized to store the energy as hydrogen. Hybrid electrocatalyst systems involving an active layer of graphitic carbon nitride (g-C3N4) on a conductive substrate of nitrogen(N)-doped graphene (g-C3N4@NG) have been shown to achieve excellent efficiency for the hydrogen evolution reaction (HER). The IMDC here uses first principle calculations to derive a more general modulation doping strategy - by which either electron donating (n-doping a raised Fermi level) or electron withdrawing (p-doping a depressed Fermi level) features induced in the graphene substrate can be exploited to promote the HER on the g-C3N4 active layer. Using this principle, the study predicts that boron (B) may be the most promising doping element for the graphene substrate in these hybrid electrocatalyst systems. Here, the high performance materials modelling at the IMDC provides a more general principle for rational design of hybrid electrocatalysts, via manipulation of the Fermi level of the underlying conductive substrate. See more

23.01.2022 There will be the IMDC research workshop on Thursday, the 3rd of November, 9am-3pm at School of Chemical Engineering, UNSW, Australia. The workshop covers the topics on Quantum Computers, Topological iInsulators, Drug Delivery, Solid Solutions for Photocatalysis and else. Please feel free to drop in if there are topics of your interest.

22.01.2022 p-Doped Graphene/Graphitic Carbon Nitride Hybrid Electrocatalysts: Unravelling Charge Transfer Mechanisms For Enhanced HER Performance Abstract: Recently, hybrid electrocatalyst systems involving an active layer of g-C3N4 on a conductive substrate of N-doped graphene (g-C3N4@NG) have been shown to achieve excellent efficiency for the hydrogen evolution reaction (HER) [e.g., Zheng, Y.; Jiao, Y.; Zhu, Y.; Li, L. H.; Han, Y.; Chen, Y.; Du, A.; Jaroniec, M.; Qiao, S. Z. Nat. Comm...un. 2014, 5, 3783]. We demonstrate here through first principle calculations examining various hybrid g-C3N4@MG (M = B, N, O, F, P and S) electrocatalysts that the N-doped case may be regarded as an example of a more general modulation doping strategy - by which either electron donating or electron withdrawing features induced in the substrate can be exploited to promote the HER. Despite the intrinsically cathodic nature of the HER, our study reveals that all of the graphene substrates have an increasingly electron withdrawing influence on the g-C3N4 active layer as H atom coverage increases, modulating binding of the H-atom intermediates, the overpotential and the likely operational coverage. In this context, it is not surprising that p-doping of the substrate can further enhance the effect: calculations for the hybrid g-C3N4@BG electrocatalyst yield a predicted overpotential of 0.06 eV at full coverage and a large interfacial adhesion energy of -1.30 eV, offering prospects for significant improvement over the n-dopant systems such as g-C3N4@NG that have appeared in the literature to date. These theoretical results reveal a more general principle for rational design of hybrid electrocatalysts, via manipulation of the Fermi level of the underlying conductive substrate. See more at http://pubs.acs.org/doi/abs/10.1021/acscatal.6b01951

20.01.2022 Light, Catalyst, Activation: Boosting catalytic oxygen activation using a light pre-treatment approach Abstract: Oxygen activation is a key reaction step in assorted thermal-catalytic processes. Here we use light pre-treatment to boost oxygen activation by platinum, palladium or gold loaded on TiO2. Light pre-treatment improved catalyst performance by altering metal oxidation state and/or activated oxygen (Oads) generation. For Pt/TiO2 and Pd/TiO2, light pre-treatment initial...ly promoted Oads accumulation on the metal. In time, the metal deposits underwent oxidation with a concomitant decrease in the light pre-treatment benefit. Au/TiO2 differed in that no Au oxidation was observed. Electrocatalytic assessment indicated light pre-treatment lowered the energy for oxygen activation and that Au was less able to activate oxygen overall. First principle calculations demonstrated that light pre-treatment reduces the oxygen dissociation barrier as each metal becomes negatively charged via electron injection from the TiO2 conduction bands. The calculations also illustrated the ability of Pt and Pd to stabilize the oxygen once dissociated, a trait not imbued by Au. See more at http://pubs.acs.org/doi/abs/10.1021/acscatal.7b00700

18.01.2022 Sc and Nb Dopants in SrCoO 3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes..... Abstract: SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz.2015, 2, 495501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate... the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials. See more at http://www.sciencedirect.com//article/pii/S2405829716302264

18.01.2022 Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling See more at http://onlinelibrary.wiley.com//10.1002/smll.201601536/full

17.01.2022 A paper by Elizabeth Hinde, Kitiphume Thammasiraphop, Hien T. T. Duong, Jonathan Yeow, Bunyamin Karagoz, Cyrille Boyer, J. Justin Gooding & Katharina Gaus from the Australian Centre for Nanomedicine was published in Nature Nanotechnology scientific journal yesterday!

17.01.2022 The IMDC’s informal workshop with representation from its constituent groups on Thursday Nov 3rd, 2016 was a stimulating, well attended and well appreciated day. The workshop was opened by Advisory Board member Professor Chris Fell, who commented on the dramatic evolution that computational modelling has undergone in recent decades to become a central underpinning platform for the modern discipline. Professor G. P. Das, visiting UNSW from his home institution (the Indian Asso...ciation for the Cultivation of Science, Kolkata) gave the opening lecture, followed by three sessions of presentations from group leaders, postdoctoral research associates and PhD students within the centre. Dr Da-Wei Wang provided some experimental leavening to the proceedings with a presentation on current and future aspects of battery research. See below for the workshop flyer and program and some snaps taken during the day.

17.01.2022 Quite Interesting!! https://www.authorea.com//88/articles/117724/_show_article

16.01.2022 Modulation Doping of Silicon using Aluminium-induced Acceptor States in Silicon Dioxide by Dirk König, Daniel Hiller, Sebastian Gutsch, Margit Zacharias, Sean Smith Abstract: All electronic, optoelectronic or photovoltaic applications of silicon depend on controlling majority charge carriers via doping with impurity atoms. Nanoscale silicon is omnipresent in fundamental research (quantum dots, nanowires) but also approached in future technology nodes of the microelectronics i...ndustry. In general, silicon nanovolumes, irrespective of their intended purpose, suffer from effects that impede conventional doping due to fundamental physical principles such as out-diffusion, statistics of small numbers, quantum- or dielectric confinement. In analogy to the concept of modulation doping, originally invented for III-V semiconductors, we demonstrate a heterostructure modulation doping method for silicon. Our approach utilizes a specific acceptor state of aluminium atoms in silicon dioxide to generate holes as majority carriers in adjacent silicon. By relocating the dopants from silicon to silicon dioxide, Si nanoscale doping problems are circumvented. In addition, the concept of aluminium-induced acceptor states for passivating hole selective tunnelling contacts as required for high-efficiency photovoltaics is presented and corroborated by first carrier lifetime measurements. See more at https://arxiv.org/abs/1612.03256

14.01.2022 This article is published in Small as the "Journal Inside Front Cover". Photocatalysis: Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling (Small 38/2016) Abstract: Excellent photoelectrochemical performance of bismuth vanadate in water splitting is achieved by coupling with graphene sheets. On page 5295, R. Amal, S. C. Smith, Y. H. Ng, and co-workers, demonstrate the ability to achieve efficient interfac...ial charge transfer between bismuth vanadate and graphene sheets by modulating the exposure extent of {010}/{110} facets of bismuth vanadate. The overall photoactivity is governed by the quality of bismuth vanadate-graphene interfaces. These findings would be useful in guiding the development of efficient photoelectrochemical sensors, photo-induced hydrogen generation, and solar cells. See more at http://onlinelibrary.wiley.com//10.1002/smll.201670193/full

14.01.2022 IMDC’s Hassan Tahini presents at the first Australian / NZ Falling Walls lab Dr Hassan Tahini represented the IMDC at the Falling Walls Lab amongst 25 selected candidates from across Australia and New Zealand. Hassan’s presentation, entitled BREAKING THE WALL OF REVERSIBLE CARBON CAPTURE profiled the centre’s innovative research into materials that exhibit charge-responsive binding to CO2. The Falling Walls Labs are held in numerous countries worldwide and chosen finalists proceed to compete at the Falling Walls conference held each year in Berlin.

13.01.2022 Computational design of two-dimensional nanomaterials for charge modulated CO 2/H 2 capture and/or storage Abstract: Gas-adsorbent materials are the cornerstones of potentially revolutionary advancements in critical and fast growing technological fields such as molecular sensing, energy storage and harvesting, and pollution control. Ideal gas-adsorbent materials for practical applications should bind gas molecules neither too weakly to limit good loading kinetics, nor too str...ongly to limit facile release. Finding materials which bind the target gases with just the right thermodynamic balance is a very significant problem in gas capture and/or storage. Recently, a novel approach of charge modulated gas capture and/or storage has been proposed using density functional theory (DFT) computations, which offers important advantages of controllable kinetics and reversibility. In this Topical Feature Article, we first briefly describe the charge modulated gas capture and/or storage strategy. Then, we highlight recent progress in computational materials design for charge modulated capture and/or storage of gases, focusing mainly on the exploration of experimentally feasible two-dimensional (2D) sorbent materials for carbon dioxide (CO2) capture and/or hydrogen (H2) storage. See more at http://www.sciencedirect.com//article/pii/S2405829716302641

12.01.2022 Formation and Migration of Oxygen Vacancies in SrCoO3 and their effect on Oxygen Evolution Reactions See more at http://pubs.acs.org/doi/abs/10.1021/acscatal.6b00937

11.01.2022 Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage Abstract: Electrocatalytic, switchable hydrogen storage promises both tunable kinetics and facile reversibility without the need for specific catalysts. The feasibility of this approach relies on having materials that are easy to synthesize, possessing good electrical conductivities. Graphitic carbon nitride (g-C4N3) has been predicted to display charge-...responsive binding with molecular hydrogenthe only such conductive sorbent material that has been discovered to date. As yet, however, this conductive variant of graphitic carbon nitride is not readily synthesized by scalable methods. Here, we examine the possibility of conductive and easily synthesized boron-doped graphene nanosheets (B-doped graphene) as sorbent materials for practical applications of electrocatalytically switchable hydrogen storage. Using first-principle calculations, we find that the adsorption energy of H2 molecules on B-doped graphene can be dramatically enhanced by removing electrons from and thereby positively charging the adsorbent. Thus, by controlling charge injected or depleted from the adsorbent, one can effectively tune the storage/release processes which occur spontaneously without any energy barriers. At full hydrogen coverage, the positively charged BC5 achieves high storage capacities up to 5.3 wt %. Importantly, B-doped graphene, such as BC49, BC7, and BC5, have good electrical conductivity and can be easily synthesized by scalable methods, which positions this class of material as a very good candidate for charge injection/release. These predictions pave the route for practical implementation of electrocatalytic systems with switchable storage/release capacities that offer high capacity for hydrogen storage. See more at http://pubs.acs.org/doi/abs/10.1021/acsami.6b10814

10.01.2022 The Nobel Prize in Physics 2016 The Royal Swedish Academy of Sciences has decided to award the Nobel Prize in Physics 2016 with one half to David J. Thouless... University of Washington, Seattle, WA, USA and the other half to F. Duncan M. Haldane Princeton University, NJ, USA and J. Michael Kosterlitz Brown University, Providence, RI, USA for theoretical discoveries of topological phase transitions and topological phases of matter See more at http://www.nobelprize.org/nobel_pri/physics/laureates/2016/

08.01.2022 How will the Materials Genome Initiative (a U.S. federal investment in doubling the pace of advance materials discovery, innovation, manufacture, and commercialization) accelerate the design of advanced materials that will shape our future?? APL Materials special topic on Materials Genome features research by Professor Sean C Smith, Director of Integrated Materials Design Centre-IMDC, and his team members (Dr. Xin Tan and Dr. Hassan A Tahini) from UNSW School of Chemical Engi...neering. See more at https://www.youtube.com/watch?v=u93_3a-oaZQ and http://scitation.aip.org//aip/journal/aplmater/4/5/section

07.01.2022 A new study published in Nature Nanotechnology has answered a long-standing question that could lead to the design of better drug delivery vehicles: how nanoparticle shape affects the voyage through the cell.

03.01.2022 Our thanks to all of the participants in the 1st Australian symposium on Computationally Enhanced Materials Design (ACEMD) as well as the respective supporting groups back home. It was a stimulating meeting with numerous complementary experimental presentations across the other streams of the Energy Future conference at UNSW. We have put up a page with some photos on the IMDC website that you may wish to browse: http://www.imdc.unsw.edu.au//the-1st-acemd-symposium-on-co We... will look for another suitable opportunity to run ACEMD2 down under - please write to us with your thoughts. For those who prefer the mediums, feel free also to post on our Twitter or Facebook pages! With warm regards from Oz, Sean Smith Julian Gale Terry Frankcombe Alejandro Montoya Jeffrey Reimers Chenghua Sun Irene Yarovsky