{"paper":{"title":"Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction Profiles","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Vitaly V. Chaban","submitted_at":"2025-07-20T13:39:28Z","abstract_excerpt":"Polyurethane (PU) and its numerous fine-tuned derivatives are widely employed as CO2 scavengers thanks to (1) physisorption and (2) functionalization of the PU backbone with other CO2 sorbents. In the present work, it has been unraveled why PU cannot exhibit CO2 chemisorption, despite possessing the nitrogen docking sites and exhibiting strong electrostatic sorbent-sorbate interactions. Furthermore, a few types of spatial separation of the active sorption sites have been proposed to unleash the chemisorption functionality of PU. By comparing various structural modifications of PU by using the "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2507.21127","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2507.21127/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}