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<p>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 reaction (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 mixed-surface-state retention. A single-descriptor volcano based on *N-hcp adsorption (Δ<i>E</i>(*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. High-throughput composition-activity maps at 1500 K reveal Ru-rich activity belts with maxima up to ~1.4–1.5× the Ru benchmark, and the surface-configurational-entropy proxy (Δ<i>S</i><sub>conf</sub>) serves as a screening metric for annealing-temperature mixed-surface-state retention. High-〈TOF〉 belts overlap elevated-Δ<i>S</i><sub>conf</sub> 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.</p>

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Annealing-aware screening of Co–Ir–Ni–Rh–Ru alloys for ammonia decomposition

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月18日

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  • Xingyu Li,
  • Cao Wang,
  • Liang Cao

摘要

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 reaction (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 mixed-surface-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. High-throughput composition-activity maps at 1500 K reveal Ru-rich activity belts with maxima up to ~1.4–1.5× the Ru benchmark, and the 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.