مورد إلكتروني
Single-atom electrocatalysis from first principles: Current status and open challenges
| العنوان: | Single-atom electrocatalysis from first principles: Current status and open challenges |
|---|---|
| بيانات النشر: | Elsevier Ltd country:GB 2023 |
| تفاصيل مُضافة: | Di Liberto, G Barlocco, I Giordano, L Tosoni, S Pacchioni, G Di Liberto G. Barlocco I. Giordano L. Tosoni S. Pacchioni G. |
| نوع الوثيقة: | Electronic Resource |
| مستخلص: | Single-atom catalysts (SACs) are heterogenous catalysts with elements in common with coordination compounds. We discuss some fundamental elements required for the successful computational modeling of SACs for electrocatalytic applications. The first two aspects are the role played by the exchange-correlation functional adopted within a given DFT approach and the role of the local coordination of the active transition metal atom. Next, we discuss new intermediates that can form on SACs and that are not present on extended metal electrodes and how to model solvation, with particular emphasis on the fact that on SACs water can not only act as a solvent but also as a ligand. Finally, we discuss challenges related to the inclusion of pH and voltage in the models and some open issue concerning the rational design of new SACs. |
| مصطلحات الفهرس: | Density functional theory, Hydrogen evolution reaction, Intermediate, Oxygen evolution reaction, Single-atom catalysi, info:eu-repo/semantics/article |
| URL: | info:eu-repo/semantics/altIdentifier/wos/WOS:001044831800001 volume:40 issue:August 2023 journal:CURRENT OPINION IN ELECTROCHEMISTRY |
| الإتاحة: | Open access content. Open access content |
| ملاحظة: | ELETTRONICO English |
| أرقام أخرى: | ITBAO oai:boa.unimib.it:10281/438578 10.1016/j.coelec.2023.101343 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85164744936 1415733406 |
| المصدر المساهم: | BICOCCA OPEN ARCH From OAIster®, provided by the OCLC Cooperative. |
| رقم الأكسشن: | edsoai.on1415733406 |
| قاعدة البيانات: | OAIster |
| الوصف غير متاح. |