Platinum-based Catalysts for Oxygen Reduction Reaction simulated with a Quantum Computer
arxiv(2023)
摘要
Hydrogen has emerged as a promising energy source, holding the key to achieve
low-carbon and sustainable mobility. However, its applications are still
limited by modest conversion efficiency in the electrocatalytic oxygen
reduction reaction (ORR) within fuel cells. Consequently, the development of
novel catalysts and a profound understanding of the underlying reactions have
become of paramount importance. The complex nature of the ORR potential energy
landscape and the presence of strong electronic correlations present challenges
to atomistic modelling using classical computers. This scenario opens new
avenues for the implementation of novel quantum computing workflows to address
these molecular systems. Here, we present a pioneering study that combines
classical and quantum computational approaches to investigate the ORR on pure
platinum and platinum/cobalt surfaces. Our research demonstrates, for the first
time, the feasibility of implementing this workflow on the H1-series
trapped-ion quantum computer and identify the challenges of the quantum
chemistry modelling of this reaction. The results highlight the involvement of
strongly correlated species in the cobalt-containing catalyst, suggesting their
potential as ideal candidates for showcasing quantum advantage in future
applications.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要