Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

Design of an Accurate Machine Learning Algorithm to Predict the Binding Energies of Several Adsorbates on Multiple Sites of Metal Surfaces

“…The usual strategy to reduce computational cost to perform extensive catalytic screening, especially for metal surfaces, consists on evaluating just a few facets and using scaling techniques for describing the adsorption energies of the same family species (for instance, CH x (x = 1,3), OH x (x = 0, 1,2) and NH x (x = 0,1,2,3). [13] These scaling relationships are highly relevant since breaking this relationships is actually a strategy to find more active catalytic materials. [14] Another option is the development of descriptors to predict binding energies and here is worth mentioning the success of the d-band model to understand the binding of adsorbates on the surface of transition metals.…”

First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2

“…Single atom catalysts (SAC) form a class of catalytic materials where the active sites are single atoms (SA) and they have been a hot topic in recent years. [1][2][3] SACs typically consist of single transition metal atoms, 4,5 deposited on a host material, which is often a reducible [5][6][7][8] or irreducible 9,10 oxide, a carbon based material like graphene, 4,11 or another pure metal. 12 SACs can be synthesised from precursor materials, but they can also be formed dynamically in situ as mobile species due to Ostwalt ripening and reactant induced disintegration of larger particles.…”

“…11 DFT calculations predict that SA can modify the electronic and structural properties of an oxide support, such as the reducibility, 16,17 and have been suggested to follow different BEP scaling relations than pure metals. 3,12,18,19 Even similar SAs on the same oxide support may exhibit distinct reactivity. [20][21][22] A major obstacle for the use of SAs in heterogeneous processes is their instability at reaction conditions.…”

Conversion of Methane into Liquid Fuels—Bridging Thermal Catalysis with Electrocatalysis

“…[29] These authors revealed a linear relationship between methane activation energy and oxygen binding energy on the surface (E O ). As oxygen binding energies have been widely applied in predicting the activity of electrocatalysts for oxygen evolution reaction (OER) [73,74] and oxygen reduction reaction (ORR), [73][74][75] the E O descriptor will facilitate the discovery of methane oxidation catalysts based on current OER and ORR catalysts. Indeed, the E O and G f descriptors are intrinsically related, as they both describe the formation energy of surface M−O active sites; it is expected that strong oxygen-binding materials will have low E O and G f and vice versa.…”