Computational Photocatalysis

Dmitri Kilin is an Assistant Professor of Computational Chemistry at North Dakota State University and holds an adjunct faculty position at University of South Dakota. Kilin has over 15 years of experience in modeling excited state dynamics in photoactive nanomaterials, including interfacial charge transfer and reaction dynamics, surface reactions at catalytic sites, and interfaces of metal and semiconductor nanomaterials for photovoltaic and photocatalytic solar energy conversion. Kilin has published approximately 100 peer-reviewed manuscripts in the area of excited state dynamics. Recently, he organized and co-organized several symposia at the American Chemical Society national meetings, Telluride Science Research Center, and Pacifichem Congress. Kilin completed his B.S. degree (1994) and M.S. degree (1996) in physics at Belarusian State University, (Minsk, Belarus) and received his doctoral degree from Chemnitz University of Technology, (Chemnitz, Germany) in Prof. Michael Schreiber's group in 2000. Svetlana Kilina received her undergraduate education (1994) and M.S. degree in physics (1996) at Belarusian State University (Minsk, Belarus). Her research interests were further shaped during her Ph.D. studies in chemistry at the University of Washington, Seattle (2003-2007). In January 2008, after she completed her Ph.D., she was awarded the Director's Postdoctoral Fellowship and worked at Los Alamos National Laboratory under the supervision of Dr. Sergei Tretiak. In August 2010 she was appointed as a faculty member in the Chemistry and Biochemistry Department at North Dakota State University (NDSU) and in 2016 was promoted to associate professor. Kilina is the recipient of an Early Career Research Award from the Department of Energy (2012) and a Sloan Foundations Award (2014). In 2017 she was awarded the James A. Meier Associate Professorship by NDSU College of Mathematics and Science. Her current research is on the frontiers of modern quantum chemistry and nanoscalematerial science with a particular focus on inorganic?organic interfaces in novel hybrid, functionalized nanomaterials. Yulun Han is currently a postdoctoral researcher at North Dakota State University working with Dmitri Kilin. He received his B.S. in Applied Chemistry from Donghua University in 2009. In 2010 he moved to the United States where he later received his M.S. in Chemistry in 2013 and Ph.D. in Materials Chemistry in 2015 from the University of South Dakota under the supervision of Prof. Mary T. Berry. His research interests include modeling optical properties of nanomaterials as well as experimental and computational investigation of photochemical reactions.

Preface

Chapter 1. Spin-Unrestricted and Spinor Nonradiative Relaxation Dynamics in Functionalized Semiconductors, Talgat Inerbaev, Aaron Forde, Stephanie J. Jensen, and Dmitri Kilin
Chapter 2. Electronic Structure and Excited State Dynamics of TiO2 Nanowires, Shuping Huang, Yuruo Hua, and Dimitri S. Kilin
Chapter 3. Optical Properties of the TiO2(110) Surface with Adsorbed Ag Atoms Relevant to Photocatalysis and Photovoltaics, Tijo Vazhappilly and David A. Micha
Chapter 4. Computational Simulation of Trapped Charge Carriers in TiO2 and Their Impacts on Photocatalytic Water Splitting, Dong Wang, Fei Li, Jian-Fu Chen, Hai-Feng Wang, Xiao-Ming Cao, Peijun Hu, and Xue-Qing Gong
Chapter 5. Time-Domain ab Initio Studies of Excited State Dynamics at Nanoscale Interfaces, Brendan Barrow and Dhara J. Trivedi
Chapter 6. Phonon-Mediated Ultrafast Hole Transfer from Photoexcited CdSe Quantum Dots to Black Dye, Peng Cui, Mohammed Jabed, Dayton J. Vogel, and Svetlana Kilina
Chapter 7. Comprehensive Study of Multiple Exciton Generation in Chiral Carbon Nanotubes Using Many-Body Perturbation Theory Based on Density Functional Theory Simulations, Andrei Kryjevski
Chapter 8. Functionalized Carbon Nanotube Excited States and Optical Properties, Brendan J. Gifford
Chapter 9. Understanding the Electrochemical Reduction of Carbon Dioxide at Copper Surfaces, Dan Ren, Jing Gao, and Michael Gratzel
Chapter 10. Effect of Competitive Adsorption at the Interface between Aqueous Electrolyte and Solid Electrode, Henrik H. Kristoffersen and Jin Hyun Chang
Chapter 11. Atomistic Simulations of Plasmon Mediated Photochemistry, Yu Zhang, Tammie Nelson, and Sergei Tretiak
Chapter 12. Modeling of Photooxidative Degradation of Aromatics in Water Matrix: A Quantitative Structure?Property Relationship Approach, Bakhtiyor Rasulev, Ana Loncaric Bozic, Dionysios D. Dionysiou, and Hrvoje Kusic
Chapter 13. Physical Properties of Conjugated Nanopore Materials, Artem Pimachev, Robert D. Nielsen, Anri Karanovich, Vitaly Proshchenko, and Yuri Dahnovsky
Chapter 14. Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal-Organic Frameworks, Xin-Ping Wu and Donald G. Truhlar
Chapter 15. Excited State Electronic Structure of Single-Site Vanadium Oxide Photocatalysts Supported on Mesoporous Silica, Clint N. Evrard, Andrew D. Mahler, and Lee M. Thompson

Editors' Biographies
Author Index
Subject Index