氯化鈉電解過程節(jié)能的電催化與反應工程基礎2012年度報告

魏子棟

摘要：重點在xRuO2@TiO2表面上析氯反應的密度泛函（DFT）量化計算、TiO2納米管陣列負載含釕涂層陽極催化劑、鎳基RuO2/Ni復合鍍層陰極催化劑和Ni-Mo-P納米合金鍍層陰極催化劑等方向開展了納米結構催化材料設計、合成方法的研究；考察了上述催化劑在氯化鈉電解過程中的電催化活性與穩(wěn)定性；初步建立了RuO2、TiO2，以及其相互間不同摻雜比例的氧化物模型，并模擬計算其電子構型，了解摻雜前后各氧化物幾何、電子構型演化關系，完善氯化鈉電解過程析氣電催化劑的幾何形貌、表面狀態(tài)、電子構型、吸/脫附行為以及電催化活性、催化機理等相關理論。

關鍵詞：氯堿電解；電催化劑；析氯反應；析氫反應

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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