CAJ | 학술논문

基于密度泛函理论的第一性原理方法研究了氧原子掺杂石墨烯衬底负载Pt4团簇体系的稳定结构和催化性能。观察3个不同结构的Pt4团簇在石墨烯衬底相互转换的反应过程，结果表明：结构1和结构2转化为结构3需要克服较小的能量势垒，结构3的Pt4团簇在石墨烯衬底形成最稳定构型。在研究不同反应气体吸附特性的基础上，对比两种反应机理对CO氧化反应过程的影响。本研究为设计石墨烯纳米功能材料提供重要的理论参考。
기우밀도범함이론적제일성원리방법연구료양원자참잡석묵희츤저부재Pt4단족체계적은정결구화최화성능。관찰3개불동결구적Pt4단족재석묵희츤저상호전환적반응과정，결과표명：결구1화결구2전화위결구3수요극복교소적능량세루，결구3적Pt4단족재석묵희츤저형성최은정구형。재연구불동반응기체흡부특성적기출상，대비량충반응궤리대CO양화반응과정적영향。본연구위설계석묵희납미공능재료제공중요적이론삼고。
The stable configuration and catalytic property of tetrahedral Pt 4 clusters anchored on oxygen -doped graphene ( O -graphene ) substrate were studied using the first -principles calculations based density functional theory.The structural interconversions between adsorbed Pt 4 clusters on the O -graphene were investigated , it is found that the configuration 1 and 2 can easily interconvert into the configuration 3 with small energy barriers , and the configuration 3 has the most stability on the O -graphene .Based on the adsorption property of reactive gases , two mechanisms for the sequential CO oxidation reaction on the Pt 4/O-graphene were investigated for comparison . The study provides a valuable guidance on fabricating graphene -based functional nanomaterials .