ABSTRACT To realize high efficiency of energy conversion technology, it is essential to conduct in‐depth studies on the electronic structure of catalytic active centers and their changes in a dynamic environment under different conditions during this process; otherwise, the problem of the activity‐stability trade‐off cannot be solved. Although x‐ray absorption spectroscopy (XAS) has been widely applied in exploring unoccupied electronic structures, it still cannot obtain the occupied electronic density and ligand orbital contribution information. Recently, XAS has developed into one of the most powerful tools for orbital engineering research due to its element‐specific nature; this paper will introduce it briefly. In our conversation, we will delve into the fine electronic structure analysis of static active centers, as well as operate in place (operando) dynamic monitoring; Further, femtosecond‐scale ultrafast kinetic capture utilizing x‐ray free‐electron lasers (XFELs) will be addressed. Attention should be paid to the fact that valence‐to‐core XES (VtC‐XES) has its own significance in describing “metal‐ligand orbital synergy”. We have distilled the uniform concepts among thermocatalysis, electrocatalysis, and bio‐inorganic chemistry, and also present new directions provided by data‐driven analysis and laboratory‐scale spectrometer technology.
Liao et al. (Fri,) studied this question.
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