魏子栋

摘要：重点在xRuO2@TiO2表面上析氯反应的密度泛函（DFT）量化计算、TiO2纳米管阵列负载含钌涂层阳极催化剂、镍基RuO2/Ni复合镀层阴极催化剂和Ni-Mo-P纳米合金镀层阴极催化剂等方向开展了纳米结构催化材料设计、合成方法的研究；考察了上述催化剂在氯化钠电解过程中的电催化活性与稳定性；初步建立了RuO2、TiO2，以及其相互间不同掺杂比例的氧化物模型，并模拟计算其电子构型，了解掺杂前后各氧化物几何、电子构型演化关系，完善氯化钠电解过程析气电催化剂的几何形貌、表面状态、电子构型、吸/脱附行为以及电催化活性、催化机理等相关理论。

关键词：氯碱电解；电催化剂；析氯反应；析氢反应

Annual Report of energy-saving electrocatalysis and basis of reaction engineering during chlor-alkali electrolysis through 2012

Abstract：This report summarizes the accomplishments of energy-saving electrocatalysis and basis of reaction engineering during chlor-alkali electrolysis projects supported by National Key Basic Research and Development Program （973） through 2012. Our group has focused on the electrochemical CER and OER on xRuO2@TiO2 surface based on density functional theory， the design and synthesis of nanostructured RuTi oxides supported on TiO2 nanotubes anode， Ni-based Ni/RuO2 composite material， Ni-Mo-P/Ni alloy catalysts. The CER and HER catalytic activity and stability of these catalysts were investigated in NaCl solution and alkali medium. We established some oxide models such as RuO2， TiO2， and doped oxides with different ratio， and studied their electronic structure. Some theories related to the electro-catalytic activity and catalytic mechanism have established by understanding the geometry morphology， surface state， electronic structure， and adsorption/desorption on the electrocatalysts.

Keywords：chlor-alkali electrolysis； electro-catalysts； chlorine evolution reaction； hydrogen evolution reaction

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