Abstract We present the Multi‐site (MS) QuantEXAFS approach, designed to model the EXAFS data from samples containing an element in different local bonding geometries. Building upon our QuantEXAFS method, which maps experimental extended X‐ray absorption fine structures (EXAFS) data to DFT‐optimized structures, MS‐QuantEXAFS introduces the key capability to probe fractional contributions of multiple sites that may be present in an experimental sample. Specifically, we demonstrate effectiveness of this technique by investigating mixed samples containing known fractions of site‐isolated subsurface Pt/MgO with Pt nanoparticles uniformly supported on MgO. The ‘site‐fractions’ obtained through MS‐QuantEXAFS closely match (i. e., ±6%) the known fractions of the physically mixed samples. This approach has been generalized to other oxides, and thus represents an important advance in quantifying the speciation of non‐uniform catalyst samples.

Rachita Rana

Jiyun Hong

Adam S. Hoffman

Baraa Werghi

Simon R. Bare

Ambarish R. Kulkarni

Chemistry - Methods

Chemistry-Methods

Quantifying the Site Heterogeneities of Non‐Uniform Catalysts Using QuantEXAFS

使用QuantEXAFS量化非均匀催化剂的位点异质性

Quantifying the Site Heterogeneities of Non‐Uniform Catalysts Using QuantEXAFS

ivySCI AI Smartly Parses PDF, Answers Researchers' Questions, and Helps You Understand Papers in Seconds

Journal Info

Category	Quartile
CHEMISTRY, MULTIDISCIPLINARY	1