Adaptive Catalytic Interfaces for Biomass-Derived Model Compounds: Dynamic Active Sites, Microenvironments, and Operando-Guided Design
- 1Department of Chemistry, Yeungnam University, Gyeongsan 38541, Republic of Korea
Abstract
Rational catalyst design for biomass valorization often relies on static descriptors, although water, hydrogen, electric potential, concentrated oxygenates, and reactive intermediates can reorganize catalytic interfaces during turnover. This review develops an adaptive-interface framework in which the relevant entity is the distribution of working states established under reaction conditions. Four coupled phenomena are integrated: reaction-induced restructuring; solvent-, confinement-, and wettability-controlled microenvironments; cooperative chemistry involving spillover, bifunctionality, and site proximity; and operando-to-model workflows. Studies of 5-hydroxymethylfurfural, furfural, lignin-derived oxygenates, and reductive catalytic fractionation show how phase, valence, hydration, hydrogen speciation, and interfacial proton transfer can redirect elementary pathways without changing nominal catalyst composition. Representative examples include nickel oxyhydroxide phase transitions, solvent-modulated active hydrogen, water-mediated hydrogen heterolysis, and metal–support coupling of hydrogen activation with selective C–O or C=O conversion. A closed-loop workflow combining operando spectroscopy, transient/isotopic kinetics, explicit-solvent computation, microkinetics, and data-driven exploration is proposed to map working states and guide synthesis. This perspective shifts rational design from optimizing a precatalyst toward engineering the interface present during reaction. Mechanistic evidence centers on molecule-defined substrates and lignin-derived models; lignocellulosic fractionation is included as process context. Here, operando denotes catalyst-state characterization during turnover with concurrent measurement of catalytic function, not operando analysis of intact biomass.
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BibTeX
@article{akhtar2026adaptive,
title = {{Adaptive Catalytic Interfaces for Biomass-Derived Model Compounds: Dynamic Active Sites, Microenvironments, and Operando-Guided Design}},
author = {Muhammad Saeed Akhtar},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31193498},
url = {https://www.mdpi.com/1420-3049/31/19/3498},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Adaptive Catalytic Interfaces for Biomass-Derived Model Compounds: Dynamic Active Sites, Microenvironments, and Operando-Guided Design
AU - Muhammad Saeed Akhtar
PY - 2026
DA - 2026/10/01
JO - Molecules
DO - 10.3390/molecules31193498
UR - https://www.mdpi.com/1420-3049/31/19/3498
AB - Rational catalyst design for biomass valorization often relies on static descriptors, although water, hydrogen, electric potential, concentrated oxygenates, and reactive intermediates can reorganize catalytic interfaces during turnover. This review develops an adaptive-interface framework in which the relevant entity is the distribution of working states established under reaction conditions. Four coupled phenomena are integrated: reaction-induced restructuring; solvent-, confinement-, and wettability-controlled microenvironments; cooperative chemistry involving spillover, bifunctionality, and site proximity; and operando-to-model workflows. Studies of 5-hydroxymethylfurfural, furfural, lignin-derived oxygenates, and reductive catalytic fractionation show how phase, valence, hydration, hydrogen speciation, and interfacial proton transfer can redirect elementary pathways without changing nominal catalyst composition. Representative examples include nickel oxyhydroxide phase transitions, solvent-modulated active hydrogen, water-mediated hydrogen heterolysis, and metal–support coupling of hydrogen activation with selective C–O or C=O conversion. A closed-loop workflow combining operando spectroscopy, transient/isotopic kinetics, explicit-solvent computation, microkinetics, and data-driven exploration is proposed to map working states and guide synthesis. This perspective shifts rational design from optimizing a precatalyst toward engineering the interface present during reaction. Mechanistic evidence centers on molecule-defined substrates and lignin-derived models; lignocellulosic fractionation is included as process context. Here, operando denotes catalyst-state characterization during turnover with concurrent measurement of catalytic function, not operando analysis of intact biomass.
SN - 1420-3049
ER -