Sökning: WFRF:(Pašti Igor)
> (2021) >
What Is the Real St...
What Is the Real State of Single-Atom Catalysts under Electrochemical Conditions-From Adsorption to Surface Pourbaix Plots?
-
- Dobrota, Ana S. (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11000, Serbia.
-
- Dokic, Tanja (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11000, Serbia.
-
- Skorodumova, Natalia (författare)
- KTH,Materialvetenskap
-
visa fler...
-
- Mentus, Slavko V. (författare)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11000, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia.
-
- Pašti, Igor (författare)
- KTH,Materialvetenskap,Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11000, Serbia.
-
visa färre...
-
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11000, Serbia Materialvetenskap (creator_code:org_t)
- 2021-10-08
- 2021
- Engelska.
-
Ingår i: Catalysts. - : MDPI AG. - 2073-4344. ; 11:10
- Relaterad länk:
-
https://www.mdpi.com...
-
visa fler...
-
https://urn.kb.se/re...
-
https://doi.org/10.3...
-
visa färre...
Abstract
Ämnesord
Stäng
- The interest in single-atom catalysts (SACs) is increasing, as these materials have the ultimate level of catalyst utilization, while novel reactions where SACs are used are constantly being discovered. However, to properly understand SACs and to further improve these materials, it is necessary to consider the nature of active sites under operating conditions. This is particularly important when SACs are used as electrocatalysts due to harsh experimental conditions, including extreme pH values or high anodic and cathodic potential. In this contribution, density functional theory-based thermodynamic modelling is used to address the nature of metal centers in SACs formed by embedding single metal atoms (Ru, Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au) into graphene monovacancy. Our results suggest that none of these SAC metal centers are clean at any potential or pH in the water thermodynamic stability region. Instead, metal centers are covered with H-ads, OHads, or O-ads, and in some cases, we observed the restructuring of the metal sites due to oxygen incorporation. Based on these findings, it is suggested that setting up theoretical models for SAC modelling and the interpretation of ex situ characterization results using ultra-high vacuum (UHV) techniques requires special care, as the nature of SAC active sites under operating conditions can significantly diverge from the basic models or the pictures set by the UHV measurements.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- graphene
- vacancy
- single-atom catalysts
- reactivity
- oxidation
- stability
- Pourbaix plots
- Eh-pH diagram
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas