论文标题
过渡金属掺杂磷酸的单个原子电催化活性
Unravelling Single Atom Electrocatalytic Activity of Transition Metal Doped Phosphorene
论文作者
论文摘要
开发单个原子催化剂（SAC），用于在可再生能源部门至关重要的化学反应中，已经出现了这一小时。从这个角度来看，对基于单层磷（磷烯）的基于过渡金属的SAC作为辅助材料，以审查其对氧还原反应（ORR），氧气进化反应（OER）和氢气进化反应（HER）的电催化活性。详细的筛选研究证实了ORR/OER中间体之间的缩放关系破坏，导致整个过渡金属系列的活动趋势各不相同。第9组和10组基金属的囊被确定为具有铂单原子的潜在催化剂候选物，为OER提供双功能活性，而她的过电势降低。与原始的磷烯相比，SAC的环境条件稳定性分析证实了对氧和水的相互作用的不同程度，这表明通过化学官能化改善磷烯的稳定性的空间。
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as the supporting material are scrutinized for their electrocatalytic activity towards oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) from first principle calculations. The detailed screening study has confirmed a breaking of scaling relationship between ORR/OER intermediates resulting in varied activity trends across the transition metal series. Group 9 and 10 transition metal based SACs are identified as potential catalyst candidates with platinum single atom offering bifunctional activity for OER and HER with diminished overpotentials. Ambient condition stability analysis of SACs confirmed a different extent of interaction towards oxygen and water compared to pristine phosphorene suggesting room for improving the stability of phosphorene via chemical functionalization.
