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In this work, we compute a fixed node quantum diffusion Monte Carlo reference value for the interaction energy of a carbon dioxide molecule with a periodic free-standing graphene sheet, obtaining a value of \u2212152 \u00b1 15\u00a0meV. In addition, we evaluate the performance of several widely used density functional theory approximations and foundation machine learning interatomic potentials, for both carbon dioxide and water adsorption on graphene, competitive processes that play an important role in carbon capture technologies. Among the approaches tested, the B86bPBE-XDM, PBE-D3, revPBE-D3, rev-vdW-DF2, SCAN+rVV10, and PBE0-D3-ATM functionals achieve the closest agreement with DMC for the carbon dioxide\u2013graphene interaction. The vdW-DF2, rev-vdW-DF2, and PBE0-D4-ATM functionals perform better for the competitive adsorption of water and carbon dioxide.<\/jats:p>","DOI":"10.1063\/5.0283254","type":"journal-article","created":{"date-parts":[[2025,8,19]],"date-time":"2025-08-19T10:07:36Z","timestamp":1755598056000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo"],"prefix":"10.1063","volume":"163","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9702-9795","authenticated-orcid":false,"given":"Flaviano","family":"Della Pia","sequence":"first","affiliation":[{"name":"Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Cambridge CB2 1EW,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-9154-1680","authenticated-orcid":false,"given":"Giaan","family":"Kler-Young","sequence":"additional","affiliation":[{"name":"Yusuf Hamied Department of Chemistry, University of Cambridge 1 , Cambridge CB2 1EW,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7648-4078","authenticated-orcid":false,"given":"Andrea","family":"Zen","sequence":"additional","affiliation":[{"name":"Dipartimento di Fisica Ettore Pancini, Universit\u00e0 di Napoli Federico II, Monte S. 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