{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T22:54:45Z","timestamp":1784674485736,"version":"3.55.0"},"reference-count":45,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2026,4,20]],"date-time":"2026-04-20T00:00:00Z","timestamp":1776643200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,20]],"date-time":"2026-04-20T00:00:00Z","timestamp":1776643200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22173104"],"award-info":[{"award-number":["22173104"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,4,30]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>The adsorption of CO on Pt(111) serves as a benchmark system in surface science, yet resolving the discrepancies between theoretical predictions and experimental observations regarding site preference and structural evolution remains a challenge. Here, we present a comprehensive coverage\u2010temperature study that combines generalized simulated annealing on a high\u2010precision potential energy surface (PES) with molecular dynamics\u2010based free energy calculations. Our statistical analysis reveals that surface relaxation plays a decisive role. It enhances the stability of  sites at low coverage and accurately captures the adsorbate\u2010induced surface distortion at saturation (0.750\u2009ML), driving the densely packed adlayer into a symmetry\u2010broken configuration proximal to the  sites. Crucially, free energy landscapes reveal a non\u2010monotonic evolution of surface mobility. A critical \u201ckinetic gateway\u201d at \u2009ML was identified, where migration barriers between , , and  sites nearly vanish, creating a highly fluid phase that facilitates complex changes of adlayer structure. In contrast, at the saturation limit, the CO adlayer becomes thermodynamically locked into deep potential wells with high diffusion barriers, indicative of a rigid \u201ccatalyst poisoning\u201d state. These findings bridge the gap between zero\u2010temperature static models and finite\u2010temperature experimental realities, offering a unified theoretical framework for understanding the dynamic interplay between thermodynamic site competition and kinetic accessibility.<\/jats:p>","DOI":"10.1002\/jcc.70375","type":"journal-article","created":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T05:45:01Z","timestamp":1776750301000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["From Kinetic Gateways to Thermodynamic Locking: Unveiling the Dynamic Adsorption Landscape of CO on Pt(111)"],"prefix":"10.1002","volume":"47","author":[{"given":"Kaiyi","family":"Zhao","sequence":"first","affiliation":[{"name":"College of Chemistry and Materials Science Fujian Normal University  Fuzhou China"},{"name":"State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences  Fuzhou China"},{"name":"Fujian College University of Chinese Academy of Sciences  Fuzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8021-7458","authenticated-orcid":false,"given":"Jun","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences  Fuzhou China"},{"name":"University of Chinese Academy of Sciences  Beijing China"},{"name":"Fujian Key Laboratory of Theoretical and Computational Chemistry  Xiamen China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,20]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1201\/b21367"},{"key":"e_1_2_9_3_1","volume-title":"Low\u2010Temperature Activation and Catalytic Transformation of Methane to Non\u2010CO2 Products","author":"Tao F.","year":"2025"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp002302t"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0039-6028(01)01805-2"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/b719543p"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b02371"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.473203"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0492218"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.susc.2010.04.021"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp8094962"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja0712367"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.7b00365"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1019073208575"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b00214"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c01971"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.susc.2007.01.052"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(96)01230-4"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp3086842"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2014.09.090"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1182122"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.6b02006"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adq0102"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.441551"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.458539"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.52.12372"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/0039-6028(88)90173-2"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/0039-6028(76)90477-5"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/0039-6028(94)00455-2"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP03452H"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja110073u"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.176103"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0299897"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0015101"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4801658"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4961454"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1063\/1674-0068\/cjcp2409121"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b02037"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.127.156002"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.1c00449"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.92.246401"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.103.096102"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.83.195131"},{"key":"e_1_2_9_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cclet.2022.03.080"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jechem.2017.02.006"},{"key":"e_1_2_9_46_1","unstructured":"J.ChenandK.Zhao \u201cHigh\u2010Dimensional Pes\u2010Derived Free Energy Landscapes (2D PMF) of CO on Pt(111): A Coverage\u2010Temperature Bivariate Dataset \u201d2026 https:\/\/doi.org\/10.5281\/zenodo.19204229."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70375","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.70375","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70375","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T11:18:10Z","timestamp":1777547890000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.70375"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,20]]},"references-count":45,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,4,30]]}},"alternative-id":["10.1002\/jcc.70375"],"URL":"https:\/\/doi.org\/10.1002\/jcc.70375","archive":["Portico"],"relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15000635\/v1","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.15000635\/v2","asserted-by":"object"}]},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,20]]},"assertion":[{"value":"2026-02-17","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-01","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-20","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70375"}}