石墨二炔作为稳定Pt纳米颗粒催化剂的载体
Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst
摘要：
目前，燃料电池中的Pt纳米颗粒催化剂遭受聚集和化学活性损失。在这项工作中，石墨二炔，它具有天然的多孔结构，提出了作为具有高吸附能力的基底，以稳定Pt纳米粒子。采用从头算多尺度计算和ReaxFF势，通过几何优化、分子动力学模拟、Metropolis蒙特卡罗模拟和最小能量路径计算，研究了Pt纳米粒子在石墨烯和石墨烯上的吸附能、脱附速率和迁移速率.通过对石墨烯和石墨烯的比较，发现石墨烯的高吸附能力可以避免Pt纳米粒子在基底上的迁移和聚集。模拟结果表明石墨炔-Pt-纳米粒子体系对燃料电池中氧还原反应具有潜在的催化能力。总之，石墨二炔应该是替代石墨或无定形碳基质用于稳定Pt纳米颗粒催化剂的优异材料。
英文摘要：
At present, Pt nanoparticle catalysts in fuel cells suffer from aggregation and loss of chemical activity. In this work, graphdiyne, which has natural porous structure, was proposed as substrate with high adsorption ability to stabilize Pt nanoparticles. Using multiscale calculations by ab initio method and the ReaxFF potential, geometry optimizations, molecular dynamics simulations, Metropolis Monte Carlo simulations and minimum energy paths calculations were performed to investigate the adsorption energy and the rates of desorption and migration of Pt nanoparticles on graphdiyne and graphene. According to the comparison between graphdiyne and graphene, it was found that the high adsorption ability of graphdiyne can avoid Pt nanoparticle migration and aggregation on substrate. Then, simulations indicated the potential catalytic ability of graphdiyne-Pt-nanoparticle system to the oxygen reduction reaction in fuel cells. In summary, graphdiyne should be an excellent material to replace graphite or amorphous carbon matrix for stabilizing Pt nanoparticle catalysts.
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