인문학
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자연과학
공학
의약학
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예술체육학
복합학
DBpia AI
AI 에이전트
AI 아이디어
AI 리더
AI 뷰어
Citeasy
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지원사업
학술연구/단체지원/교육 등 연구자 활동을 지속하도록 DBpia가 지원하고 있어요.
커뮤니티
연구자들이 자신의 연구와 전문성을 널리 알리고, 새로운 협력의 기회를 만들 수 있는 네트워킹 공간이에요.
초록·키워드
Abstract Single‐atom catalysis is gaining interest also because of its potential applications in a broad spectrum of electrochemical reactions. The reactivity of single‐atom catalysts (SACs) is typically modeled with first principles approaches taking insight from heterogenous catalysis. An increasing number of studies show that the chemistry of SACs is more complex than often assumed, and shares many aspects in common with coordination chemistry. This evidence raises challenges for computational electrocatalysis of SACs. In this perspective we highlight a few fundamental ingredients that one need to consider to provide reliable predictions on the reactivity of SACs for electrochemical applications. We discuss the role of the local coordination of the metal active phase, the need to use self‐interaction corrected functionals, in particular when systems have magnetic ground states. We highlight the formation of unconventional intermediates with respect to classical metal electrodes, the need to include the stability of SACs in electrochemical conditions and the role of solvation in the analysis of new potential catalytic systems. This brief account can be considered as a tutorial underlining the importance of treating the reactivity of SACs. In fact, neglecting some of these aspects could lead to unreliable predictions failing in the design of new electrocatalysts.
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