On March 13, the latest issue of internationally renowned academic journal "Nature Communications" published on line the research results of a new method for designing and screening new solar cell materials, Professor Yang Huagui of Materials Research Institute of East China University of Science and Associate Professor Wang Haifeng of the School of Chemistry. : "Rational Screening Low-Cost Counter Electrodes for Dye-Sensitized Solar Cells" (Nat. Commun., 4, 1583, DOI: 10.1038/ncomms2547). The research results were jointly completed by Yang Huagui's research group and associate professor Wang Haifeng. Doctoral students Hou Yu and Wang Dong were the co-first authors of the research results.
Caption: New method for screening electrode replacement materials in dye-sensitized solar cells
In collaboration with Associate Professor Wang Haifeng, Professor Yang Huagui used a first-principles calculation and related thermodynamic analysis to propose a screening strategy for the electrocatalytic performance of counter electrode materials for the first time. Firstly, the basic catalytic mechanism of the triiodide reduction on the electrode surface was studied by using the density functional theory calculation method and Pt as the model material, combining the micro-kinetics, and the determination of the rate-determining step of the elementary reaction and the key to the catalytic activity were determined. Parameter - the adsorption energy of the iodine atom at the catalytic interface. Subsequently, by simulating the interface environment of real solid-liquid (acetonitrile), the relationship between adsorption energy and catalytic activity was established. Finally, a screening method capable of efficiently predicting the catalytic activity of the counter electrode material was constructed for the first time in the world. The proposed screening strategy realizes rapid screening of electrode replacement materials, reduces the complexity of experimental research and costs, and reduces the environmental pollution generated during the experiment.
More importantly, on the basis of theoretical predictions, they successfully developed a Fe2O3 catalyst with specific surface structure and high catalytic activity. Its battery performance and the precious metal platinum reached the same level, and the experimental results are completely consistent with the theoretical predictions. It proves the reliability of the theoretical calculation methods they developed. This research result not only provides an important approach for the development of other new solar cell alternative materials in the future, but also facilitates further exploration of the catalytic mechanism of electrode materials, and also provides an important theoretical basis for the future large-scale industrialization of new solar cells. The application foundation has taken a big step forward in solving the energy crisis and environmental pollution problems.
Many experts in the field of solar cells have given this original work a high rating, arguing that this work clarifies a major scientific issue in solar cells and related fields - the catalytic mechanism of electrodes, the theoretical calculations and experimental techniques In combination, the overall design guidelines for the screening of electrode materials have been proposed and have very significant scientific significance. More importantly, the successful development of such a universal low-cost electrode replacement material (Fe2O3), this remarkable discovery will undoubtedly have a major impact on the field of electrocatalyst and solar cell.
Prof. Yang Huagui entered the East China University of Science and Technology in early 2009. At present, the research group focuses on theoretical design, preparation, and application basic research of solar energy conversion and storage of new materials and devices (photovoltaic, electrocatalytic, photoelectrocatalytic, photothermal, etc.). He received his PhD from the National University of Singapore in 2005, from 2005 to 2007 as a research and development engineer at GE, and from 2007 to 2008 at the Functional Nanomaterials Center at the University of Queensland, Australia. So far in Nature (2008, 453, 638), Nat. Commun. (2013, 4, 1583), Angew. Chem. Int. Ed. (2012, 51, 3611; 2011, 50, 3764; 2004, 43, 5206 (2004, 43, 5930), J. Am. Chem. Soc. (2010, 132, 13162; 2009, 131, 4078; 2009, 131, 12868; 2005, 127, 270) and other international SCI journals published academic papers 50 In more than one article, the paper was cited by SCI for a total of more than 3,000 times, and the single article was cited more than 700 times.
Associate Professor Wang Haifeng is mainly engaged in the use of density functional theory (DFT) to study the electronic structure, solid structure and surface/interface properties of multiphase (photovoltaic) catalytic materials, catalytic reaction analysis, basic theory of heterogeneous catalysis, and theoretical screening of highly efficient metal catalysts. jobs. From August 2008 to August 2010, he was trained at the University of Queens in the United Kingdom. From September 2010 to October 2011, he was supported by an outstanding doctoral dissertation training program of East China University of Science and Technology. In March 2012, he received a doctorate in industrial catalysis; Since March of this year, he has served in the Institute of Industrial Catalysis/Professor Hu Peijun's National Thousand Talents Program team and won the Young Talents Program of East China University of Science and Technology (2012). Up to now, nearly 20 SCI papers have been published in international academic journals such as Nat. Commun., Angew. Chem. Int. Ed. (3), J. Catal., J. Phys. Chem. C (3).
The above research was funded by the National Natural Science Foundation of China, the Ministry of Education, and the Shanghai Municipal Science and Technology Commission.
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