Events: Fysik events at Chalmers University of TechnologyWed, 03 Mar 2021 11:05:53 +0100 Posada-Borbon, Chemical Physics<p>Online via Zoom</p><p>Title of thesis: First principles studies of CO2 activation and reduction over indium oxide and copper surfaces. Follow the thesis defence onlinePassword: 372271​</p><h2 class="chalmersElement-H2">​Abstract</h2> <div>Catalytic recycling of carbon dioxide (CO2) to added-value chemicals, such as methanol (CH3OH), have been proposed as a possible path for sustainable production of fuel and chemicals, in addition to providing a route to mitigate anthropogenic carbon emissions. Several catalytic systems are known to be active for conversion of CO2 to methanol, Cu/ZnO/Al2O3 being the main industrial catalyst for the process. This catalyst is, however, known to deactivate over time due to copper sintering. In recent years an alternative In2O3/ZrO2 catalyst has attracted attention, thanks to its reported high selectivity, activity and durability.<br /><br /> In this thesis, the activation and reduction of CO2 over Cu(100) and In2O3(110) are investigated from first principles-based calculations and simulations. Reaction intermediates and thermodynamic calculation of surface energy, coupled with theoretical X-ray photoelectron spectroscopy and mean-field microkinetic modeling, are utilized to describe and rationalize surface conditions and reaction mechanisms for the dissociative adsorption of CO2 on Cu(100) and for its reduction to CH3OH on In2O3(110).<br /><br /> The oxidation process of Cu(100) by dissociative CO2 adsorption is found to be controlled by step sites. The role of the step is found to be two-fold, lowering the dissociation energy and simultaneously providing physical separation of the products. Upon reaction, the surface is found to oxidize from the pristine to a disordered p(2×2) oxygen overlayer to a reconstructed (2√2×√2)R45-missing row structure.<br /><br /> Dissociative adsorption of H2 is investigated on In2O3(110) and In2O3(111). The adsorption is found to be facile, and both surfaces are predicted to be hydroxylated at typical methanol synthesis reaction conditions. CO2 reduction to CH3OH on the hydrogen covered In2O3(110) is investigated along a formate (HCOO) mediated mechanism, where the rate controlling step is found to be formation of H2CO+OH. The role of the competing Reverse Water Gas Shift reaction is also evaluated.<br /><br /> The presented findings exemplify the significance of describing catalytic systems under thermodynamically relevant reaction conditions. Additionally, the results provide some understanding and insight on the mechanistic aspects of CO2 activation and reduction to added-value chemicals. </div> webinar: Thermal Management and Electromagnetic Interference Shielding with Graphene and Low-Dimensional van der Waals Materials<p>online</p><p>Welcome to a 2D-tech webinar with Alexander Balandin, University of California, US ​Join from PC, Mac, Linux, iOS or Android: 164888 ​​​</p><strong>Abstract:</strong><div></div> <div><div>The discovery of unique heat conduction properties of graphene [1] motivated research focused on thermal conductivity of graphene, few-layer graphene and composites with graphene fillers [2]. Recent developments suggest that the large-scale practical applications of graphene can be expected specifically in thermal management – thermal interface materials, thermal coatings and related [3-4]. From the other side, it has been demonstrated that graphene composites are efficient electromagnetic (EM) interference shielding materials – they can reflect and absorb EM energy efficiently even at low loading fraction of graphene, below the percolation limit, while remaining electrically insulating [5]. The dual function of graphene composites, and the possibility of independent control of their electrical and thermal properties provides extra benefits for practical applications. The general class of the van der Waals (vdW) layered materials is not limited to two-dimensional (2D) materials such as graphene or transition metal dichalcogenides (TMDs), which exfoliate into atomic planes. There exist vdW materials with one-dimensional (1D) motif in their crystal structure, such as transition metal trichalcogenides (TMT), which exfoliate into needle-like atomic chains [6-7]. The exceptional current conduction and EM interaction properties of such materials will also be discussed both in terms of fundamental science and practical applications. </div> <div>[1] A. A. Balandin, et al., Nano Lett., 8, 902 (2008); [2] A. A. Balandin, Nature Mater., 10, 569 (2011); [3] Y. Fu et al., 2D Mater., 7, 012001 (2019); [4] A. A. Balandin, ACS Nano, 14, 5170 (2020); [5] F. Kargar, et al., Adv. Electron. Mater., 5, 1800558 (2019); [6] M. A. Stolyarov, et al., Nanoscale, 8, 15774 (2016); [7] Z. Barani et at., Advanced Materials (to appear, 2021; arXiv: 2101.08239).</div> <div><br /></div></div> webinar: Black flakes with green value proposition - graphene in composites and coatings for sustainability<p>Online</p><p>Welcome to a 2D-tech webinar with Nikolaus Nestle, BASF. Join from PC, Mac, Linux, iOS or Android: Password: 189522 ​ ​​</p> webinar: Graphene enhanced filters for water purification<p>Online</p><p>Welcome to a 2D-tech webinar with Letizia Bocchi, Medica Join from PC, Mac, Linux, iOS or Android: Password: 796371 ​​</p> webinar: Graphene as Ingredient for Next-Generation Materials, Structures & Systems - Towards a more versatile and easier to integrate heater mat technology for Ice Protection applications<p>Online</p><p>Welcome to a 2D-tech webinar with Elmar Bonaccurso, Airbus Join from PC, Mac, Linux, iOS or Android: Password: 038640 ​​</p> Webinar – Materials for batteries<p>online zoom</p><p>​It’s time for our third Tandem Webinar held by Chalmers Area of Advance Materials Science. When: 27 April 2021, at noon (12 am). Place: Online.we will have two presentations dedicated to materials for batteries. Two hot topics will be covered, one on the use of digital twins for battery manufacturing and one on development and advanced modelling of battery electrolytes – from DFT to artificial intelligence.</p>​<span></span><span style="background-color:initial">The webinar is held on the platform zoom. To login and participate, click on the following link: <br /></span><p class="MsoPlainText"><a href=""></a><span lang="EN-US"></span></p> <p class="MsoPlainText"><span lang="EN-US">Password: 018200</span></p> <div><br /></div> <div><strong>Program:</strong></div> <div><ul><li><span style="background-color:initial">Noon, at 12:00. </span><span style="background-color:initial">The webinar starts. Moderator: Professor Maria Abrahamsson, Director Area of Advance Materials Science</span></li> <li><div>Digital Twin of Battery Manufacturing, <span style="background-color:initial">A</span><span style="background-color:initial">lejandro A.Franco, Professeur des Universités, Université de Picardie Jules Verne, </span><span style="background-color:initial">Junior Member of Institut Universitaire de France.</span><span style="background-color:initial">​</span></div></li> <li><span style="background-color:initial"><div>Advanced Modelling of Battery Electrolytes – From DFT to Artificial Intelligence, Patrik Johansson, <span style="background-color:initial">Professor, Material Physic, Department of physics.</span></div></span></li></ul></div> <div><br /></div> <div><strong><img src="/sv/styrkeomraden/material/kalendarium/PublishingImages/alejandro.jpg" alt="Alejandro Franco" class="chalmersPosition-FloatRight" style="margin:5px" />Digital Twin of Battery Manufacturing</strong></div> <div>The autonomy, life-time and safety of lithium-ion batteries (LIBs) strongly depends on the manufacturing process of their electrodes. This encompasses numerous steps and parameters influencing the final electrode properties: porosity, tortuosity, conductivity, etc. And finally affects the electrochemical behavior when the LIB is used in e.g. electric vehicles. The traditional approach to optimize the process is trial-and-error, which is both time consuming and costly. The ERC ARTISTIC project develops a digital twin of the LIB manufacturing process, couples machine learning to multi-scale physical modeling and high throughput experimental characterization. We can already predict with high accuracy the impact of manufacturing parameters on the electrode properties and final LIB behavior, promising to significantly accelerate the manufacturing optimization. <br /><br /></div> <div>Prof. Alejandro A. Franco at the Université de Picardie Jules Verne (Amiens, France) is Junior Member of the Institut Universitaire de France and leads the Theory Open Platform of the ALISTORE European Research Institute. He is an expert on multiscale modeling and AI/ML techniques applied to battery research, and most notably has an ongoing ERC project on this topic: <a href="">ARTISTIC. </a></div> <div><br /></div> <div><strong><img src="/sv/styrkeomraden/material/kalendarium/PublishingImages/Patrik.jpg" alt="Patrik Johansson" class="chalmersPosition-FloatRight" style="margin:5px" />Advanced Modelling of Battery Electrolytes – From DFT to Artificial Intelligence </strong></div> <div>The impact of battery technology on society is tremendous and it is a feat of materials science. However, we still need more understanding to enable truly rational optimization, especially w.r.t. the electrolyte &amp; the electrolyte/electrode interfaces. By looking at various structure-dynamics relationships using a wide tool-box of modelling techniques and protocols, we can indeed reveal many profound details. Some examples targeted by DFT are the fundamentals of ligand-exchange and transport mechanisms, very important for more “exotic” systems, such as highly concentrated electrolytes, where many simplifications and the traditional know-how breaks down. At the other end we find artificial intelligence to be useful to evaluate the habits of researchers(!), but also for much more mundane things such as to classify electrolytes.<br /><br /></div> <div>Prof. Patrik Johansson at the Department of Physics at Chalmers has for &gt;25 years combined understanding of new materials at the molecular scale, often via ab initio/DFT computational methods and IR/Raman spectroscopy, with battery concept development and real battery performance. His special interest is different kinds of electrolytes stretching from liquids via gels and polymers to solids. He focuses on various next generation battery technologies: Na-ion, Li-S, Mg, Ca, Al, etc. Prof. Johansson was recently appointed vice-director of the Graphene Flagship and is also co-director of the ALISTORE European Research Institute. In 2015 his team won the Open Innovation Contest on Energy Storage arranged by BASF for his new ideas on Al-battery technology (prize sum 100,000€) and he recently started Compular AB together with two of his PhD students to market the CHAMPION software. </div> <div><br /></div> webinar:Spatial and Temporal Imaging of Exciton Transport in Two-Dimensional Heterostructures<p>Online</p><p>Welcome to a 2D-tech webinar with Libai Huang, Purdue University, US Join from PC, Mac, Linux, iOS or Android: Password: 227552 ​</p> webinar: The Magic of Moiré Quantum Matter<p>Online</p><p>Welcome to a 2D-tech webinar with Pablo Herrero, MIT, US Join from PC, Mac, Linux, iOS or Android: Password: 606188 ​</p>