【摘要】 文本综述了CO在Pt及其它过渡金属上电化学氧化机理的量子化学研究现状。系统论述了密度泛函理论计算在催化剂对CO电氧化的作用机制和CO与金属间吸附、成键及振动频率方面所给出的详细信息, 并指出了量子化学计算结果对于电极催化剂设计的指导意义。最后, 指出了目前量子化学计算的局限性并展望来其未来发展趋势。更多还原

【Abstract】 Quantum-chemical study on CO electrooxidation mechanism at Pt and its alloys is reviewed. Density functional theory (DFT) calculation on the interaction of CO and the electrocatalysts, i.e., CO adsorption on the metals and CO vibration frequency, is presented. The significance of DFT calculation for electro- catalyst design and the prospect of quantum-chemical calculation are described.更多还原