A simplified 5-layer slab model is used to study Pt segregation at Pt3M (111) surfaces (M=
Ag, Au, Co, Cr, Cu, Fe, Ir, Mn, Mo, Ni, Pd, Re, Rh, Ru, Ti, V). The calculated segregation …

Recent breakthroughs in synthesis in nanoscience have achieved control of size and
composition of nanoparticles that are relevant for catalyst design. Here, we show that the …

We report a comprehensive study of the binary systems of the platinum-group metals with
the transition metals, using high-throughput first-principles calculations. These computations …

Phase stability for monolayer boron-carbon-nitride (BNC)(l-BNC) ternary system was
examined by Monte Carlo simulations and the cluster expansion technique based on first …

Structural and electronic properties of the Pt n TM55–n (TM= Co, Rh, Au) nanoalloys are
investigated using density functional theory within the generalized gradient approximation …

Highly dilute alloys of platinum group metals (PGMs: Pt, Rh, Ir, Pd, and Ni) with coinage
metals (Cu, Au, and Ag) serve as highly selective and coke-resistant catalysts in a number of …

The experimental and computational data on rhodium binary alloys is sparse despite its
importance in numerous applications, especially as an alloying agent in catalytic materials …

An ordered bimetallic nanoporous structure might be preferable and promising for catalytic
applications due to the decreased Pt loading and the enhanced stability. Understanding the …

The imaging of active nanoparticles represents a milestone in decoding heterogeneous
catalysts' dynamics. We report the facet-resolved, surface strain state of a single PtRh alloy …

A first attempt is made to simulate the solid part of the phase diagram of the ternary Pt–Pd–
Rh system. To this end, Monte Carlo (MC) simulations are combined with the Modified …