[HTML][HTML] Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
M Pineda, M Stamatakis - The Journal of Chemical Physics, 2022 - pubs.aip.org
Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …
calculations are rapidly becoming the gold-standard computational framework for bridging …
One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?
R Réocreux, M Stamatakis - Accounts of Chemical Research, 2021 - ACS Publications
Conspectus Single-Atom alloys (SAAs) are an emerging class of materials consisting of a
coinage metal (Cu, Ag, and Au) doped, at the single-atom limit, with another metal. As …
coinage metal (Cu, Ag, and Au) doped, at the single-atom limit, with another metal. As …
Understanding and modifying the scaling relations for ammonia synthesis on dilute metal alloys: from single-atom alloys to dimer alloys
Industrial ammonia synthesis through the Haber–Bosch process operated under harsh
reaction conditions leaves ample room for improvement through material design. Designing …
reaction conditions leaves ample room for improvement through material design. Designing …
High-throughput screening of a single-atom alloy for electroreduction of dinitrogen to ammonia
G Zheng, Y Li, X Qian, G Yao, Z Tian… - … Applied Materials & …, 2021 - ACS Publications
Exploring electrocatalysts with high activity, selectivity, and stability is essential for the
development of applicable electrocatalytic ammonia synthesis technology. By performing …
development of applicable electrocatalytic ammonia synthesis technology. By performing …
Atom efficient PtCu bimetallic catalysts and ultra dilute alloys for the selective hydrogenation of furfural
A range of Pt: Cu bimetallic nanoparticles were investigated for the liquid-phase selective
hydrogenation of furfural, an important platform biomass feedstock. Alloying of the two …
hydrogenation of furfural, an important platform biomass feedstock. Alloying of the two …
Computational screening of single-atom alloys TM@ Ru (0001) for enhanced electrochemical nitrogen reduction reaction
Searching for highly efficient, active, and stable electrocatalysts for the nitrogen reduction
reaction is vital to supersede the energy-intensive Haber–Bosch process. The …
reaction is vital to supersede the energy-intensive Haber–Bosch process. The …
A priori design of dual-atom alloy sites and experimental demonstration of ethanol dehydrogenation and dehydration on PtCrAg
Single-atom catalysts have received significant attention for their ability to enable highly
selective reactions. However, many reactions require more than one adjacent site to align …
selective reactions. However, many reactions require more than one adjacent site to align …
Investigating spillover energy as a descriptor for single-atom alloy catalyst design
The identification of thermodynamic descriptors of catalytic performance is essential for the
rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a …
rational design of heterogeneous catalysts. Here, we investigate how spillover energy, a …
Deciphering the Factors Controlling Hydrogen and Methyl Spillover upon Methane Dissociation on Rh/Cu (111) Single‐Atom Alloy
Spillover of adsorbed species from one active site to another is a key step in heterogeneous
catalysis. However, the factors controlling this step, particularly the spillover of polyatomic …
catalysis. However, the factors controlling this step, particularly the spillover of polyatomic …
Short-and long-time dynamics of hydrogen spillover from a single atom platinum active site to the Cu (111) host surface
Dynamics of the dissociative chemisorption of H2 (D2) and the subsequent H*(D*) diffusion
on the Pt doped Cu (111) surface are investigated using both quasi-classical trajectory …
on the Pt doped Cu (111) surface are investigated using both quasi-classical trajectory …