Mapping the Catalytic Landscape of Doped Pd (111) for Formic Acid Synthesis Via CO₂ Hydrogenation Using First-Principles, Microkinetics, and SISSO Descriptors

Zhihong Zhang; Qingbo Wang; Feifeng Wu; Jiaqaing Yang; Yi Yu; Aimin Zhang; Bin Shan

doi:10.1039/d5ta09756h

January 1, 2026Journal of Materials Chemistry A

Mapping the Catalytic Landscape of Doped Pd (111) for Formic Acid Synthesis Via CO₂ Hydrogenation Using First-Principles, Microkinetics, and SISSO Descriptors

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Key Points

The research aims to understand how specific dopants influence the catalytic activity of palladium in CO₂ hydrogenation.
Utilized first-principles calculations to explore the catalyst behavior.
Applied microkinetic modeling to assess reaction mechanisms.
Employed SISSO descriptors for predicting catalytic performance.
Identified key dopants that enhance palladium's catalytic activity.
Mapped the catalytic landscape revealing insights into reaction pathways.
Demonstrated improved efficiency in formic acid synthesis via doped Pd catalysts.

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Implication

Research reveals the role of dopants in enhancing catalytic activity in CO₂ hydrogenation, suggesting new pathways for improved synthesis.

Abstract

Palladium (Pd) is a highly promising catalyst for the carbon dioxide (CO₂) hydrogenation reaction, yet the mechanism by which specific transition metal dopants regulate the catalytic activity and guide the...

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Zhang et al. (2026) studied this question.

synapsesocial.com/papers/69897983f0ec2af6756e7421 https://doi.org/10.1039/d5ta09756h

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Mapping the Catalytic Landscape of Doped Pd (111) for Formic Acid Synthesis Via CO₂ Hydrogenation Using First-Principles, Microkinetics, and SISSO Descriptors

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Mapping the Catalytic Landscape of Doped Pd (111) for Formic Acid Synthesis Via CO₂ Hydrogenation Using First-Principles, Microkinetics, and SISSO Descriptors

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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