期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 8, 期 20, 页码 10193-10198出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ta01399d
关键词
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资金
- MOST [2018YFA0208603, 2017YFA0303500]
- NSFC [21633006, 21503208, 61705097]
- CAS Strategic Priority Research Program B [XDB01020000]
- DNL Cooperation Fund CAS [DNL201913]
- Natural Science Foundation of Anhui Province [1908085QB57]
- Shanghai Pujiang Program [19PJ1400600]
- Supercomputing Center of University of Science and Technology of China
Finding cost-effective catalysts to drive oxygen reduction/evolution reactions (ORR/OER) is a highly attractive goal. Most catalysts follow a volcano relationship of performance, making it difficult to search thoroughly enough among the huge number of possible structures to reach the volcano apex. Using first-principles simulations, we demonstrated that the design of single-atom-based catalysts (SACs) incorporating dual-active-sites breaks the universal scaling relationship between *OOH and *OH adsorption, leading to performances superior to those constrained to follow the volcano plot. Both a linear OER activity trend that reaches an ideal 0 V overpotential and a new linear scaling relation (free energy difference Delta G(OOH) = Delta G(OH) + 2.41 eV) that crosses the region of optimal limiting potentials in the volcano plot of the ORR are associated with our dual-active-site designs. This novel strategy of breaking the volcano dependence with dual-active-sites in SACs may promote the development of efficient electrocatalysts for the ORR/OER and other chemical reactions.
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