The 7th Seminar on “Junction-based Composite Photocatalytic Systems for Efficient Overall Water Splitting”, part of a project funded by the A3 Foresight Program, was organized by Prof. Can Li’s group from Dalian Institute of Chemical Physics (DICP) and held on May 30th through June 2rd. The A3 Foresight Program is a joint program between National Natural Science Foundation of China (NSFC), Japan Society for the Promotion of Science (JSPS), and National Research Foundation of Korea (NRF). The project, led by Profs. Can Li (DICP, CAS), Kazunari Domen (University of Tokyo), and Jae Sung Lee from (Ulsan National Institute of Science and Technology), aims to, through complementary collaboration between these groups, address key scientific issues in solar fuels through the study of efficient conversion of solar energy to chemical energy. The ultimate outcome of the project is the establishment of a top-level research hub in Asia for photocatalytic and photoelectron chemical water splitting for hydrogen generation.
　　Plenary lectures were given by Profs. Domen and Lee, and 24 oral reports and 26 posters were presented by other researchers and students participating in the project. The seminar was chaired by Prof. Fuxiang Zhang, and Prof. Li delivered welcome remarks and briefly overviewed the background and aims of project, cooperation, research progress of the project, which began in 2010, and looked to the future of photocatalytic and photoelectron chemical water splitting.
　　More than 120 participants from The University of Tokyo, Ulsan National Institute of Science and Technology (UNIST) and DICP, attended the meeting, which included many discussions covering key scientific issues in photocatalytic and photoelectron chemical water splitting，with special emphasis on material preparation, surface modification, mechanisms, spectroscopic characterization, and theoretical calculations on the junction based semiconductor photocatalytic and photoelectron chemical systems for overall water splitting. During the two-day meeting, all the participants were engaged in scientific discussions on solar fuels and also experienced opportunities for cultural exchange, which helped to strengthen further collaborative efforts.

　　DICP held their 16th Annual Public Science Day on Friday and Saturday, May 15 and 16. The gates of the Institute, which are normally closed to the public, were opened up allowing the public to get a glimpse of the science taking place in DICP’s laboratories and visit the beautiful botanical garden that makes up the DICP campus. The annual Public Science Day, which has been a tradition at DICP since 1999, serves as a prime opportunity for DICP researchers to convey to the public achievements at the Institute, as well as arouse public enthusiasm in and advocate for the importance of science and technology in China.
　　More than 8000 visitors - from primary and college students to parents and grandparents – participated in the two-day event, reaching an all-time attendance record for the event. Twelve departments at DICP, including Dalian National Laboratory for Clean Energy (DNL), State Key Laboratory of Molecular Reaction Dynamics, and State Key Laboratory of Catalysis, opened up some of their laboratories to the public and created 25 exhibits which included hands-on activities and demonstrations by DICP volunteers. The over 230 volunteers, which were graduates and staff at the Institute, patiently explained scientific principles to the visitors and gave them a chance to see the world-class research facilities at DICP.
　　 
　　Some of the volunteers led scientific demonstrations and allowed the participants to perform their own scientific experiments. For example, at the Laboratory of Fine Chemicals, volunteers led visitors through a “Fantastic Voyage: The Process of Organic Synthesis,” in which a number of colorful organic chemicals were on display and willing participants could induce color changes themselves through mixing of different chemicals. Other exhibits entitled, “The Magic of Solar Energy: Photocatalysis and Photovoltaic Cells” and “Turning Biomass to Energy in High Efficiency” were also very popular with the visitors.
　　In addition to activities, a special lecture was given by CAS Academician, Guohe SHA, as well as several lectures by graduate students. The lectures were so popular that two additional lectures were added in order to fulfill the demand. Visitors young and old alike displayed are freshing curiosity to learn more about the science happening at DICP.
　　 
　　The day proved to be a great success, with visitors leaving the campus full of smiles and wonder. Teachers, students, and interested citizens all seemed to have had a memorable experience. One volunteer, Lei ZHENG, noted how impressed he was by a young girl, who was very curious about what she had learned during her visit to DICP. Following the tour, the little girl told ZHENG that she wanted to be a scientist when she grew up. Her grandmother, who was accompanying her, told her that she would have to study hard to be a good scientist. The little girl responded, “I will study hard from now and be a scientist at DICP when I grow up.”
　　

　　Jens K. Norskov, Leland T. Edwards Professor of Chemical Engineering and the Director of the SUNCAT Center for Interface Science and Catalysis at SLAC and Stanford University, visited DICP on May 26-30. Prof. Norskov was invited as the recipient of the Zhang Dayu Lectureship, which is the most prestigious lectureship at DICP. The lectureship is given to outstanding scientists in commemoration of the contributions of Prof. Dayu Zhang, the founder of DICP and pioneer of catalysis science in China.
　　“A Theory of Transition Metal Heterogeneous Catalysis” in the conference room of the Basic Energy Science Building on the DICP campus. Prof. Can Li hosted the lectureand delivered a welcome speech on behalf of DICP. Prof. Zhang Tao, the Director of DICP, was present to award a certificate and grant Prof. Norskov an Honorary Professorship at DICP, which is part of the Zhang Dayu Lectureship award.
　　During his lecture, Prof. Norskov emphasized that many of the challenges in heterogeneous catalysis lay in the fields of energy and the environment, and he proposed that theoretical calculations are a powerful tool in predicting catalysts performance and designing novel processes. He introduced the descriptors of heterogeneous catalysts: the d-band model, scaling relation, BEP relations, and the reactivity volcano curve method. He explained,in detail,how these parameters/relations help correlate the electronic structure of the catalysts to the reactivity using model reactions, such as the ammonia synthesis reaction and carbon dioxide hydrogenation. He expressed that scaling relations are common place, but that efforts should be made, such as employing multi-site surfaces, introducing confinement effects, performing electrolyte engineering and using functionalized ligands, to find strategies to circumvent scaling and achieve optimum reactivity. Algorithms for evaluating the accuracy of certain calculation methods were also presented.
　　Over 150 researchers were in attendance, and following the lecture, Prof. Norskov led a discussion session covering fundamentals and applications with post-docs at the institute. Prof. Norskov stayed several days and had in-depth discussions with faculty and staff at DICP.
　　Prof. Norskov is a pioneer in understanding trends in catalyst activity and developing catalyst design principles based on reactivity descriptors. He and his co-workers have contributed extensively to the development of computational methods and models of surface reactivity. Prof. Norskov has introduced a standard model of transition metal reactivity, which has been used to successfully explain trends in adsorption and activation energies of elementary processes on transition metal catalysts. Prof. Norskov has quantified the Bronsted-Evans-Polanyi (BEP) relations and showed how they lead to predictive models that relate catalytic reactivity to adsorption energies of key relevant species. Most recently, his research group has introduced the first database of surface chemical properties and developed publicly available software to access and mine thermodynamic and catalytic data on active surfaces, thus opening up novel opportunities for exploring trends and designing new catalysts and process.
　　 

　　Prof. Konstantin “Kostya” Novoselov and his research advisor, Prof. Andre Geim, shared the Nobel Prize in Physics in 2010 for groundbreaking experiments with two-dimensional graphene. These experiments with graphenesurprisingly came out of their “Friday Night Experiments,” which were, according to Prof. Novoselov, “side projects outside the usual research we were doing.” “We saw how STM users used Scotch tape to clean off graphite, and wewanted to try [these layers] in a device. So, we made the layers thinner and thinner. We really wanted to get one atomic layer. It took about a year, but we figured it out.”This “side project” quickly became an international phenomenon and sparked an amazingly broad range of graphene research and development that continues to impactscience and technology in significant and unexpected ways.
　　ProfessorNovoselovshared this story and his exciting new research endeavors with faculty, staff, and students at DICP during a visit to the institute on Saturday, April 4. In a tightly packed lecture room, students were scrambling to collect chairs to stand on in order to catch a glimpse of his presentation from the doorways. Prof. XinheBao, who was Prof. Novoselov’s host for the visit, remarked that he did not expect to see so many students attend the lecture on the Tomb Sweeping holiday weekend. Nevertheless, the students were clearlyexcited to learn about his research, and not unlike sighting a Hollywood celebrity, they were also eager to have a chance to take photos with him.
　　Prof. Novoselov’svisit to DICP was prompted byhis involvement in the Beijing - Xiamen Consortiumof the Institute for Complex Adaptive Matter (ICAM), which was jointly established by Xiamen University, BGT Materials Limited, and Fujian Power Booster Tech Co.Ltd. He had heard about the “impressive work” going on at DICP andwanted to come to visit in person and to explore possible collaborations. He is already collaborating and writing a review paper together with Prof. Bao, and during his visit, Prof. Novoselov commented that DICP was, “definitely very advanced in terms of the level of science, level of scientists, and level of equipment.”
　　In Prof. Novoselov’s view, research on graphenecontinues to bevery healthy, but the exciting experiments are becoming increasingly complex and difficult to perform. Hepersonally has an interestin investigating the potential uses of graphene in medicine and bioapplications. Graphene is “a perfect membrane which you can control, and biology is all about membranes.” He is, however, spending the majority of his research efforts working on a number of non-graphene materials that are one atom thick. He stacks these one-atom-thick layers in novel ways to create sandwich-like heterostructures. Each layer combination of theheterostructuresgives the resulting materialspecial properties and functionalities. In fact, Prof. Novoselovhopes to establish collaborative projects with DICP researchers to explore how these unique properties of heterostructures can be used in catalysis.
　　Prof. Novoselov’s involvement in ICAM has led him to spend some time in China, including a one-month visit to Xiamen. He has learned some Chinese words but confesses that his skill in Chinese brush painting “is progressing much, much better” than his Chinese. He even had a special desk installed in his office for drawing and painting.As for his impressions about Chinese food?Prof. Novoselov couldn’t pick just one dish as a favorite, as there were so many, but he is impressed by the large variety of food offered in China.
　　It is clear thatProf. Novoselovhas a creative, playful, and of course very successful approach to science, and in advising younger researchers on how to succeed in science, Prof. Novoselov doesn’t think there are any rules you can follow that will lead one to success. “The only advice I could give is not to follow advice and develop your own style. I am still learning,” he said. “Work closely with good people and learn from their success and their mistakes.”
　　More about Prof. Novoselovand his work can be found on his University of Manchester website at http://www.condmat.physics.manchester.ac.uk/people/academic/novoselov/ and at nobelprize.org

　　Profs. Ke-Li Han and Wei-Qiao Deng from the State Key Laboratory of Molecular Reaction Dynamics at Dalian Institute of Chemical Physics just published new results predicting the charge carrier mobilities of π-stacked systems, which are used in electric devices. The research paper titled “Quantitative prediction of charge mobilities of π-stacked systems by first-principles simulation” was published in Nature Protocols (2015, Volume 10, Pages 632–642).
　　π-stacked systems are an important feature in organic semiconductors, liquid crystals, and even in DNA. The presence of strong intermolecular π-π coupling effects in π-stacked systems facilitates charge transfer between adjacent molecules. This feature of π-stacked systems makes them very useful in electric devices, such as organic field-effect transistors and DNA molecular wires. Unlike traditional inorganic semiconductors, charge transfer in organic π-stacked systems behaves in such a way that conventional semiconductor theory approach cannot be used to explain charge migration. Moreover, due to the diversity of organic molecules, there are many possibilities for structures of π-stacked systems. The critical issue thus becomes how to create a material that has required properties and functions. New theoretical approaches to predict charge transfer in π-stacked systems thus are an important way to explore the properties of myriad molecular structures without having to synthesize them.
　　In 2009, Profs. Han and Deng developed a theoretical approach combining Marcus theory and quantum chemistry calculations that could accurately predict the anisotropic charge mobilities in organic semiconductors (J. Phys. Chem. B 2009, 113, 8614). Through many years of development, they have gradually refined their approach and successfully used it to study a series of organic semiconductor materials (Chem. Commun. 2010,46,5133; Phys. Chem. Chem. Phys., 2010, 12, 9267). In this newest article, a computational approach was developed to predict the charge mobility using only a crystal structure of π-stacked systems. The theoretical results obtained coincide well with experiments.
　　These newly published results are important in that they bring new insight to the organic electronics field by establishing a basis for large-scale screening of π-stacked systems.
　　This work is financially supported by National Natural Science Foundation of China and the Basic Research Program of China (973 Project). (By Lei Sun)
　　

Recently, the group with leader of CAS Member Xueming Yang and Professor Donghui Zhang made breakthrough in the molecular reaction dynamics study in Dalian Institute of Chemical Physics. The relevant paper, written by Chunlei Xiao, Zhigang Sun, Donghui Zhang and Xueming Yang, titled as “Extremely short-lived reaction resonances in Cl+HD(v=1)→DCl+H due to chemical bond softening”, was just published in Science Magazine (Jan 2, 2015, Vol.347, Pg 60). This study greatly promotes our understanding in resonance states in a chemical reaction.In the reaction dynamics field, one of the fundamental tasks is investigation of the role of transition states in controlling the reaction rate constants and determining the product distributions, which naturally makes direct observation of the transition state be a Holy Grail. However, due to extremely short lifetime of the transition state in a direct reaction (about 10-15 second, one femtosecond), it is impossible to directly observe such transition state experimentally with current techniques. The reactive resonance states, which occur around the transition state region and with longer lifetimes, provide a chance to directly observe the behaviors of chemical reactive dynamics around transition state. Thus there has been focused interest for the passed decades insearchingfor resonance states in a chemical reaction. At the same time, the reactive resonance states, which are quasi-bound states from quantum mechanics, can greatly influence the reaction rates and the product distributions. The relevant studies thus can enrich our knowledge on chemical reaction dynamics.The discovery of the signature of reactive resonances by theoretical studies was reported in 1970s, and in 1984, Lee YT and his co-workers observed obvious forward scattering in the F + H2 reaction by molecular crossing beam apparatus. The forward scattering had been regarded being as the signature of the existence of reactive resonance in a direct reaction, thus the discovery of Lee caused a sensation in those days.Since 2006, a series of work on the study of chemical resonances in the F + H2/HD reaction have been carried in the group of Yang and Zhang. By using high-resolution molecular crossing beam apparatus, constructing high-quality ab initio potential energy surface, and developing highly efficient quantum reaction dynamics theoretical method, the resonances in the F + H2/HD reaction were investigated in details. A number of relevant papers were published on Science magazine and PNAS journal. They clearly claimed the existence of the resonance in the F + H2/HD reaction, which deepen much our understanding of the chemical reaction.Along with the development, a question naturally arises: Is chemical resonance really rare and difficult to encounter in chemistry? The answer to this question is far-reaching significance in chemistry.By using the high-resolution molecular crossing beam apparatus, and recently developed stimulated Raman excitation technique, in the backward scattering of Cl + HD (v=1) →DCl+H reactive scattering, oscillated signals were observed by Chunlei Xiao and Xueming Yang et al. This might implies the existence of chemical resonances. It was surprising since there was no previous study for this reaction from ground state indicating any possible signature of chemical resonances.In order to explain the oscillation in the backward scattering, Zhigang Sun and Donghui Zhang and their co-workers constructed new accurate potential energy surface, and carried out the corresponding accurate quantum reaction dynamics calculations. The theoretical results suggest that there are indeed reactive resonance states in this reaction, which thus becomes the next prototype for studying chemical resonances after the F + H2 reaction and its isotopes.The resonances in the Cl + HD (v=1) →DCl+H is different from those Feshbach resonances in the F + H2 reaction and its isotopes, which actually share the characteristics of both Feshbach and shape resonance. These resonances have much shorter lifetimes (about 20fs) than those in the F + H2 reaction and its isotopes (about 100fs), thus hardly resulting in any forward scattering. Around the transition state region, the interaction between H and DCl softens the DCl bond, manifesting not only in smaller vibrational frequency but, more importantly, also in larger anharmonicity. Mainly the latter considerably lowers the DCl energy levels for vibrationally excited states, resulting in a shallow well on the DCl (vDCl= 2)–H vibrational adiabatic potential around the peak position of the ground vibrational adiabatic potential, which supports resonance states. This is contrast withthe ground vibrational adiabatic potential, there is a single barrier located at the product side close to the static barrier of the reaction system.Chemical bond softening in the transition state region always occurs in reactions with energetic barriers and can result in potential wells on highly excited vibrational adiabatic potentials. The existence of similar resonances in many other chemical reactions involving vibrationally excited reagents can be anticipated. Such as, quantum reactive scattering calculations showed that similar dynamical resonances also exist in the Cl + HD (v = 1) →HCl + D reaction channel. Thus the resonances similar to those in the Cl + HD (v = 1) →DCl + H should be quite general. This is an important discovery and has a profound influence in the chemical reaction dynamics field. This finding is helpful for understanding some related phenomena in combustion, where excited state reactions dominate.This closely cooperated study between theorists and experimentalists brings about a new mechanism of chemical resonances, which has been pursued for a long time, and opens a door for finding and investigating chemical resonances in the future.