Reactivity of surface species in heterogeneous catalysts probed by in situ X-ray absorption techniques

S Bordiga, E Groppo, G Agostini… - Chemical …, 2013 - ACS Publications
Starting from the late seventies, the progressively increased availability of synchrotron light
sources allowed the execution of experiments requiring a high X-ray flux in a continuous …

Nanocatalysis: size-and shape-dependent chemisorption and catalytic reactivity

BR Cuenya, F Behafarid - Surface Science Reports, 2015 - Elsevier
In recent years, the field of catalysis has experienced an astonishing transformation, driven
in part by more demanding environmental standards and critical societal and industrial …

Limits of detection for EXAFS characterization of heterogeneous single-atom catalysts

J Finzel, KM Sanroman Gutierrez, AS Hoffman… - ACS …, 2023 - ACS Publications
Single-atom catalysts (SACs), consisting of individual metal atoms dispersed on a support,
attract attention due to their unique reactivity, efficient use of precious metals, and precise …

Tracking the Evolution of Single-Atom Catalysts for the CO2 Electrocatalytic Reduction Using Operando X-ray Absorption Spectroscopy and Machine Learning

A Martini, D Hursán, J Timoshenko… - Journal of the …, 2023 - ACS Publications
Transition metal-nitrogen-doped carbons (TMNCs) are a promising class of catalysts for the
CO2 electrochemical reduction reaction. In particular, high CO2-to-CO conversion activities …

Dynamic structure of active sites in ceria-supported Pt catalysts for the water gas shift reaction

Y Li, M Kottwitz, JL Vincent, MJ Enright, Z Liu… - Nature …, 2021 - nature.com
Oxide-supported noble metal catalysts have been extensively studied for decades for the
water gas shift (WGS) reaction, a catalytic transformation central to a host of large volume …

Supervised machine-learning-based determination of three-dimensional structure of metallic nanoparticles

J Timoshenko, D Lu, Y Lin… - The journal of physical …, 2017 - ACS Publications
Tracking the structure of heterogeneous catalysts under operando conditions remains a
challenge due to the paucity of experimental techniques that can provide atomic-level …

Parameter-free calculations of X-ray spectra with FEFF9

JJ Rehr, JJ Kas, FD Vila, MP Prange… - Physical Chemistry …, 2010 - pubs.rsc.org
We briefly review our implementation of the real-space Green's function (RSGF) approach
for calculations of X-ray spectra, focusing on recently developed parameter free models for …

The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab …

YG Wang, Y Yoon, VA Glezakou, J Li… - Journal of the …, 2013 - ACS Publications
To probe metal particle/reducible oxide interactions density functional theory based ab initio
molecular dynamics studies were performed on a prototypical metal cluster (Au20) …

CO oxidation activity of non-reducible oxide-supported mass-selected few-atom Pt single-clusters

A Beniya, S Higashi, N Ohba, R Jinnouchi… - Nature …, 2020 - nature.com
Platinum nanocatalysts play critical roles in CO oxidation, an important catalytic conversion
process. As the catalyst size decreases, the influence of the support material on catalysis …

“Inverting” X-ray absorption spectra of catalysts by machine learning in search for activity descriptors

J Timoshenko, AI Frenkel - Acs Catalysis, 2019 - ACS Publications
The rapid growth of methods emerging in the past decade for synthesis of “designer”
catalysts—ranging from the size and shape-selected nanoparticles to mass-selected …