三氧化钨表面化学的理论研究= SURFACE CHEMISTRY OF TUNGSTEN TRIOXIDE: A THE 本书特色
Tungsten trioxide (WO3) is a kind of multifunctional semiconductor materials, and it has been widely used in different fields including photochromism, electrochromism, chemical sensors and so on, for its unique physical and chemical properties. In this work, the electronic structure and surface chemical reactivity of tungsten trioxide semiconductor are systematically investigated by using DFT method. It is hoped that this book would provide reliable theoretical foundation to get deep insight into the origin of the characteristic of WO3?based material, as well as designing the new heterogeneous catalysts. The main conclusions of this book are as listed in following.
Tungsten trioxide (WO3) is a kind of multifunctional semiconductor materials, and it has been widely used in different fields including photochromism, electrochromism, chemical sensors and so on, for its unique physical and chemical properties. In this work, the electronic structure and surface chemical reactivity of tungsten trioxide semiconductor are systematically investigated by using DFT method. It is hoped that this book would provide reliable theoretical foundation to get deep insight into the origin of the characteristic of WO3?based material, as well as designing the new heterogeneous catalysts. The main conclusions of this book are as listed in following.
1. The structural and electronic properties of seven WO3 bulk phases have been studied. Our calculations indicate that, among these phases the simple cubic structure is the least stable, but the energy difference between different WO3 phases is small (
三氧化钨表面化学的理论研究= SURFACE CHEMISTRY OF TUNGSTEN TRIOXIDE: A THE 内容简介
三氧化钨（WO3）是一类重要的功能材料，因具有独特的光致/电致变色和气敏/湿敏特性，以及其在多相催化和光催化等领域中的重要应用而备受关注。金华著的《三氧化钨表面化学的理论研究(英文版)》主要运用密度泛函理论（DFT）方法，综合分析了三氧化钨半导体材料的电子结构和表面化学反应性质，包括三氧化钨体相及表面的几何结构和电子性质、表面催化氧化活性及掺杂改性等多个方面。为深入了解该类功能材料特性的来源和相关多相催化剂的设计与研制提供可靠的理论依据。
