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Porous MOF & zeolite

TL;DR

This theme hub is a corpus-scoped routing page for porous and confined reactive environments. In this knowledge base, explicit MOF and zeolite coverage is still thinner than oxide and catalysis coverage, so most reliable entry points are adjacent papers on catalytic surfaces, carbon nanostructures, and silica or silicate interfaces.

Scope (in / out)

In corpus: pages tagged domain:porous-mof-zeolite plus neighboring catalysis and surface papers where confinement or porous support is part of the modeled chemistry.

Out of scope: specific MOF topology behavior, zeolite framework comparisons, or transferability claims that are not explicitly documented on linked paper pages.

How this theme is organized in the corpus

This page is organized as a navigation spine with two evidence-backed routes: (1) catalytic or reactive-surface questions with porous-context adjacency, and (2) silica or silicate surface chemistry that often maps to pore-wall environments in mesostructured systems. Use paper-index-by-domain to confirm current domain coverage before drawing broader conclusions.

Literature review (this knowledge base)

This is a corpus review, not a full field review. The current evidence base here is ReaxFF-heavy and skewed toward adjacent catalytic and silica-interface chemistry rather than dense, named MOF or zeolite framework benchmarking.

Catalytic surfaces and confined reactants

2015broqvist-venue-jp5b01597 and 2013neyts-venue-c3nr00153a are the most direct in-corpus anchors when the practical question is "which reactive-surface results can inform porous catalyst reasoning?" They are strongest for mechanism-level surface reactivity and weaker for explicit micropore transport claims.

Silica, glasses, and nanopore-like surface chemistry

2013muri-venue-jp3086649 and 2019hahn-j-phys-chem-surface-reactivity provide silica or silicate surface chemistry that is often the best available proxy in this corpus for pore-wall reactivity questions in oxide-rich porous systems.

Coverage boundary reminders

If a specific MOF or zeolite framework is not represented by a paper page, this hub should be used for routing only, not for parameter or mechanism claims.

Analysis and cross-cutting patterns

Across the current pages, the repeated pattern is methodological adjacency: porous questions are most often answered via catalytic surface papers and silica-interface papers rather than framework-specific force-field studies. As a result, confinement conclusions should be treated as paper-local unless multiple porous-domain pages converge on the same claim.

Debates, tensions, and limitations

  • Transferability of reactive force fields to open-metal-site or framework-specific chemistry remains a known tension; this corpus currently supports that discussion only where linked paper pages and transferability-reactive-ff make it explicit.
  • Scope is limited by sparse framework-resolved MOF and zeolite notes, so absence of a result here should be treated as a corpus gap rather than negative evidence.

Gaps and open directions (corpus view)

Priority gap-filling for this hub is straightforward: add curated, named MOF and zeolite paper pages with explicit methods and findings, then replace adjacency-first routing with framework-specific pathways.

Methods and limitations

Reactive MD in confined porous systems often requires larger cells and longer sampling for adsorption or desorption equilibration than local-surface studies. Because many current corpus anchors emphasize surface-reactivity mechanisms, users should verify whether each linked page actually reports pore-scale transport behavior before generalizing.

Representative entry points

MAS / retrieval

id: concept:theme-porous-mof-zeolite. As MOF/zeolite-tagged papers are added, expand this hub’s Literature review with verbatim pointers to new [[slug]] pages.