魏子棟

摘要：重點(diǎn)在xRuO2@TiO2表面上析氯反應(yīng)的密度泛函（DFT）量化計(jì)算、TiO2納米管陣列負(fù)載含釕涂層陽極催化劑、鎳基RuO2/Ni復(fù)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(jié)構(gòu)催化材料設(shè)計(jì)、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(jì)算其電子構(gòu)型，了解摻雜前后各氧化物幾何、電子構(gòu)型演化關(guān)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(gòu)型、吸/脫附行為以及電催化活性、催化機(jī)理等相關(guān)理論。

關(guān)鍵詞：氯堿電解；電催化劑；析氯反應(yīng)；析氫反應(yīng)

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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