At last: orbital-free DFT simulations of semiconductors and transition metals
Professor Emily Carter, Princeton University, USA
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Professor Emily Carter, Princeton University, USA
Professor Emily Carter, Princeton University, USA
"Emily Carter is the Founding Director of the Andlinger Center for Energy and the Environment, the Gerhard R. Andlinger Professor in Energy and the Environment, and Professor of Mechanical and Aerospace Engineering and Applied and Computational Mathematics at Princeton University. Her current research is focused entirely on developing and applying quantum mechanics methods to enable design of molecules and materials for sustainable energy, including converting sunlight to electricity and fuels, providing clean electricity from solid oxide fuel cells, clean and efficient biofuel combustion, optimizing lightweight metal alloys for fuel-efficient vehicles, and characterizing hydrogen isotope incorporation into plasma facing components of fusion reactors. Professor Carter received her BS in Chemistry from UC Berkeley in 1982 (graduating Phi Beta Kappa) and her PhD in Chemistry from Caltech in 1987. The author of over 275 publications, she has delivered more than 440 invited lectures all over the world and serves on numerous international advisory boards spanning a wide range of disciplines. Her scholarly work has been recognized by a number of national and international awards and honors from a variety of entities, including election to the National Academy of Sciences in 2008."
Chair
Professor Paul Madden FRS, University of Oxford, UK
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Professor Paul Madden FRS, University of Oxford, UK
Professor Paul Madden FRS, University of Oxford, UK
"Paul Madden studied Theoretical Chemistry as an undergraduate at the University of Sussex before undertaking research at UCLA. He returned to Sussex to complete a DPhil and was then appointed to a position in the Department of Chemistry at Cambridge University. At Cambridge he began to pursue research studying the properties of liquids, firstly by theory and experiments and then, with the increasing availability of good computing facilities in the UK, by computer simulation. He left Cambridge in 1982 and took up a position at the Royal Signals and Radar Establishment, where the development of liquid crystal displays was a research priority. In 1984 he was appointed lecturer in the Physical Chemistry Laboratory at Oxford and a Fellow of The Queen’s College, and given the title of Professor in 1996. During this period his research was increasingly directed at the development of novel, tractable simulation techniques for particular classes of materials with a specialised but realistic description of the interactions. He took up several positions in the College, most notably a short spell as Senior Tutor, and in the University where he chaired the Information Technology Committee and also oversaw graduate matters in the newly created Mathematical and Physical Sciences Division. At the end of 2004 he moved to Edinburgh to take up the Chair in Chemistry, where he subsequently became the Director of the Centre for Science at Extreme Conditions. During this period his research became oriented towards the application of the simulation techniques to particular problems in materials science, work which continues to the present day. He returned to Oxford to his present position as Provost of The Queen’s College in 2008, where he has also acted as the deputy Chair of the Conference of Colleges and as a pro-Vice Chancellor, and been a member of the University Council.
He was elected a Fellow of the Royal Society in 2001 and a Fellow of the Royal Society of Edinburgh in 2006."
First principles electrochemistry
Professor Michiel Sprik, University of Cambridge, UK
Abstract
The electrodes in electrochemical cells are interfaces between electronic and ionic conductors converting one type of charge transport into the other. Experimental electrochemistry has developed a range of current-voltage measurement techniques to probe this process. Atomistic modelling is not yet ready for this challenge, or at least we, using electronic structure based methods, are not. Electrochemical interfaces also act as capacitors, which can be charged (electrified). This can be studied under open circuit conditions (zero current). Here computational methods have more of a chance and considerable progress has been made in the calculation of open circuit electrode potentials. This talk is a brief overview of the efforts of our group focusing on the level alignment at transition metal oxide interfaces including the dependence on the pH of the electrolytic solution*.
* In collaboration with Jun Cheng, Marialore Sulpizi and Joost VandeVondele
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Professor Michiel Sprik, University of Cambridge, UK
Professor Michiel Sprik, University of Cambridge, UK
"Michiel Sprik obtained a PhD in experimental physics from the University of Amsterdam. After his PhD he changed to computational physical chemistry, which remained the general topic of his research. After an extensive period in Canada and the USA as a postdoc in the group of Michael Klein, and an equally long period as member of staff at the IBM Zurich research laboratory in the theory group led by Michele Parrinello, he started in 1998 as a lecturer in Chemistry at the University of Cambridge, where he still is. Recent research has focused on computational electrochemistry using atomistic simulation methods combining electronic structure calculation and molecular dynamics (Car-Parrinello), a relatively new and most challenging direction in computational physical chemistry."
First principles simulations of metal oxide electrodes for water oxidation
Professor Annabella Selloni, Princeton University, USA
Abstract
Water splitting on metal oxide surfaces has attracted enormous interest for decades. While a great deal of work has focused on titanium dioxide (TiO2), recently other oxides, e.g. cobalt and Ni/Fe mixed oxides, have emerged as promising candidates for use as anode materials in electrochemical water splitting. In this talk I shall discuss various aspects of water oxidation on metal oxide surfaces, including the changes in composition and structure of the material under electrochemical environment and the mechanism of the first proton-coupled-electron transfer at the oxide/water interface in the presence of a photoexcited hole. In particular, I shall provide evidence that the first proton and electron transfers at the water/TiO2 interface are not concerted but rather represent two separate processes.
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Professor Annabella Selloni, Princeton University, USA
Professor Annabella Selloni, Princeton University, USA
"Annabella Selloni graduated in physics at the University “La Sapienza” (Roma, Italy), and received her Ph.D. degree at the Swiss Federal Institute of Technology (Lausanne, Switzerland). After a postdoc at the IBM- T.J. Watson research center in Yorktown Heights, she held positions at the University “La Sapienza”, at the International School for Advanced Studies (Trieste, Italy), at the University of Geneva (Switzerland). In 1999 she joined the Department of Chemistry of Princeton University, where in 2008 she became the David B. Jones Professor of Chemistry. She has co-authored ~ 250 publications, mostly in the fields of surface physics and chemistry. Her current research interests are mainly focused onmetal oxide materials, surfaces and interfaces, photocatalysis and photovoltaics."
Modeling ion adsorption and dynamics in nanoporous carbon electrodes
Dr Mathieu Salanne, Paris (Université Pierre et Marie Curie), France
Abstract
The recent demonstration that in supercapacitors ions from the electrolyte could enter sub-nanometer pores increasing greatly the capacitance opened the way for valuable improvements of the devices performances. Despite the recent experimental and fundamental studies on that subject, the molecular mechanism at the origin of this capacitance enhancement is still not quite clear. We report here molecular dynamics simulations including two key features: the use of realistic electrode structures comparable with carbide-derived carbons and the polarization of the electrode atoms by the electrolyte. This original design of an electrochemical cell allows us to recover capacitance values in quantitative agreement with experiment and to gain knowledge about the local structure and dynamics of the ionic liquid inside the pores. Then, from the comparison between planar (graphite) and porous electrodes, we propose a new mechanism explaining the capacitance enhancement in nanoporous carbons. We also set up some simulations where, starting from 0V, an electric potential is applied between the electrodes. It is then possible to follow the dynamical aspects of the charging of supercapacitors.
References:
- Merlet, Rotenberg, Madden, Taberna, Simon, Gogotsi and Salanne, Nat. Mater., 11, 306 (2012)
- Merlet, Pean, Rotenberg, Madden, Simon and Salanne, J. Phys. Chem. Lett., 4, 264 (2013)
- Merlet, Rotenberg, Madden and Salanne, Phys. Chem. Chem. Phys., 15, 15781 (2013)
- Merlet, Pean, Rotenberg, Madden, Daffos, Taberna, Simon and Salanne, Nat. Commun., doi : 10.1038/ncomms3701 (2013)
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Dr Mathieu Salanne, Paris (Université Pierre et Marie Curie), France
Dr Mathieu Salanne, Paris (Université Pierre et Marie Curie), France
"Mathieu Salanne is assistant professor at University Pierre and Marie Curie (Paris). He graduated in chemical engineering from Chimie ParisTech in 2004 and obtained his DPhyl in 2006 at UPMC, supervised by Prof. Pierre Turq and in collaboration with Professor Paul Madden (Oxford University). His research focuses on the modelling of molten salts (for energy production) and ionic liquids (for electrochemical storage of energy). He has published 50 peer-reviewed journal articles or book chapters."