Predicting Metal–Support Interactions in Oxide-Supported Single-Atom Catalysts

Abstract

Single-Atom Catalysts (SACs), containing under-coordinated single metal atoms bound on the surface of supports, have recently emerged as promising heterogeneous catalysts due to their intrinsic catalytic properties and efficient utilization (high dispersion) of noble metal atoms. Strong Metal-Support Interactions (MSIs) present in these catalysts can dictate the physicochemical properties, activity, and stability of SACs, which are significantly different from the conventional supported nanoscale metal catalysts. Although SACs exhibit unique catalytic behavior, their stability under catalytic operation is questioned due to the tendency of metals to sinter (aggregation). An optimal MSI can avoid metal aggregation and tune the stability and catalytic activity of SACs. Herein, we investigate MSIs of a series of transition metal atoms (Au, Cu, Ag,

Catalytic CO Oxidation on MgAl2O4-Supported Iridium Single Atoms: Ligand Configuration and Site Geometry

“…Moreover, supports can act as ligands, providing another lever to tune the activity and selectivity of single atoms. , To understand the governing factors of single-atom catalysis, O’Connor et al revealed that the formation enthalpies and oxygen vacancy formation energies of oxide supports have strong correlations with the binding energies of single metal atoms on the support, which influence their stability and catalytic activity. Tan et al showed that the band gap of the support can be used as a descriptor for characterizing metal–support interactions.…”

Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties

“…The computer‐aided materials design is strictly associated with the analysis of structural, electronic, vibrational, and energetics properties of investigated candidates. [ 128–130 ] Here, in order to investigate the thermodynamic stability of investigated Zn‐based spinels, the cohesive energy ( E coh ) was calculated as: where E bulk is the total energy for Zn x M y O 4 oxide, E i is the total energy for each atom ( i ) belonging to the crystal unit cell, and N is the number of atoms in the unit cell.…”

“…The computer-aided materials design is strictly associated with the analysis of structural, electronic, vibrational, and energetics properties of investigated candidates. [128][129][130] Here, in order to investigate the thermodynamic stability of investigated Zn-based spinels, the cohesive energy (E coh ) was calculated as:…”

Synthesis of High Metal Loading Single Atom Catalysts and Exploration of the Active Center Structure

“…Moreover, Mpourmpakis et al. used DFT to investigate the metal‐support interactions of a series of transition‐metal atoms supported on three common oxide supports (i. e., γ‐Al 2 O 3 , MgO, and MgAl 2 O 4 ) [244] . A predictable model for the strength of metal‐support interactions was developed, guiding the design of stable SACs.…”