标题： 石墨二炔作为稳定铂纳米粒子催化剂的有前途的基底 显示英文标题

标题： Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst

摘要： 目前，燃料电池中的铂纳米颗粒催化剂存在团聚和化学活性丧失的问题。 在本工作中，具有天然多孔结构的石墨二炔被提出作为具有高吸附能力的基底，以稳定铂纳米颗粒。 通过第一性原理方法和ReaxFF势能函数进行多尺度计算，进行了几何优化、分子动力学模拟、Metropolis蒙特卡洛模拟和最小能量路径计算，以研究铂纳米颗粒在石墨二炔和石墨烯上的吸附能以及脱附和迁移速率。 根据石墨二炔和石墨烯的比较，发现石墨二炔的高吸附能力可以避免铂纳米颗粒在基底上的迁移和团聚。 随后，模拟表明石墨二炔-铂纳米颗粒体系在燃料电池中的氧还原反应中具有潜在的催化能力。 总之，石墨二炔应是一种优异的材料，可用于替代石墨或非晶碳基质，以稳定铂纳米颗粒催化剂。 显示英文摘要

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.