Year: 2026
Type: article
Abstract: Finite-temperature segregation complicates the screening of multicomponent materials because the operative surface state under annealing conditions can differ substantially from the bulk composition.Using ammonia decomposition (ADR) on Co-Ir-Ni-Rh-Ru as a testbed, we develop a CE-MMC-microkinetic framework for multicomponent materials screening that resolves segregation, lattice strain, and mixedsurface-state retention.A single-descriptor volcano based on *N-hcp adsorption (ΔE(*N)) links temperature-dependent step statistics to activity, while a strain correction enables consistent screening across compositions.MMC simulations predict Ni/Rh surface enrichment and Ru subsurface partitioning, depressing the activity of equimolar alloys after annealing despite high rates in the randomly mixed limit.Highthroughput composition-activity maps at 1500 K reveal Ru-rich activity belts with maxima up to ~1.4-1.5× the Ru benchmark, and surface-configurational-entropy proxy (ΔSconf) serves as a screening metric for annealing-temperature mixed-surface-state retention.High-⟨TOF⟩ belts overlap elevated-ΔSconf windows, enabling a two-objective compositional filter that jointly prioritizes ADR activity and mixed-surface-state retention.The resulting maps identify minimal Rh/Ir doping (~5-10%) and substantial Co/Ni substitution (40-60%) as cost-aware design windows, while establishing a computational strategy for annealing-aware screening of multicomponent materials.
Source: npj Computational Materials
Authors: Xingyu Li, Cao Wang, Liang Cao
Institution: Zhejiang University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
OpenAlex ID: W7169669785
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