Computational photocatalysis : modeling of photophysics and photochemistry at interfaces

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書誌事項

Computational photocatalysis : modeling of photophysics and photochemistry at interfaces

Dmitri Kilin, editor, Svetlana Kilina, editor, Yulun Han, editor ; sponsored by the ACS Division of Computers in Chemistry, ACS Division of Physical Chemistry

（ACS symposium series, 1331）

American Chemical Society, c2019

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注記

Includes bibliographical references and indexes

内容説明・目次

内容説明

Photochemical reactions and the underlying photophysical principles play key roles in the rational design of efficient systems for energy conversion and storage. This volume on interfaces contains fundamental theory, computational models, and applications for real materials. Edited by experts with a deep knowledge of the community, the volume will be useful to computational chemists, materials scientists, physical chemists, and especially those working in energy and nanomaterials.

目次

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

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