MFE/
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2609005206
  • Open Access
  • Review

Dynamic Active-Site Engineering in MOF-Based and MOF-Derived Materials for H2S Capture and Conversion: From Molecular Adsorption to Mechanisms, Regeneration, and Future Design Principles

  • Riying Qi,   
  • Xufeng Nian,   
  • Yuechao Yang,   
  • Shirin Jazbia,   
  • Qiyong Xu *

Received: 31 Jul 2026 | Revised: 10 Sep 2026 | Accepted: 16 Sep 2026 | Published: 29 Sep 2026

Abstract

Hydrogen sulfide (H2S) removal is important for protecting energy conversion systems, reducing environmental emissions. Metal-organic frameworks (MOFs) are promising materials for H2S removal because they have tunable pore structures, coordination environments, and adjustable chemical functionalities. However, most studies have evaluated these materials based on adsorption capacity and static structural properties. Changes in active sites during H2S adsorption, sulfur speciation, deactivation, and regeneration are still not well understood. This review presents a dynamic active site engineering perspective on MOF-based adsorbents during the H2S removal cycle. MOF-based H2S adsorbents, including pristine MOFs, functionalized frameworks, MOF-derived carbons, and hybrid materials, are discussed based on their structural characteristics and adsorption behavior. The roles of hierarchical porosity, metal centers, nitrogen functionalities, and metal-support interactions in molecular adsorption, sulfur conversion, and interfacial reconstruction are also discussed. The changes in active sites during H2S activation, sulfur accumulation, and regeneration are then examined, together with thermal, chemical, and photo-assisted regeneration methods. Finally, advances in operando characterization, theoretical modeling, and artificial intelligence-assisted materials discovery are discussed as tools for linking material structure, active site changes, and H2S removal performance.

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Qi, R.; Nian, X.; Yang, Y.; Jazbia, S.; Xu, Q. Dynamic Active-Site Engineering in MOF-Based and MOF-Derived Materials for H2S Capture and Conversion: From Molecular Adsorption to Mechanisms, Regeneration, and Future Design Principles. Materials for the Environment 2026, 1 (1), 4.
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