{"id":"https://openalex.org/W7215114376","doi":"https://doi.org/10.26434/chemrxiv.15009719/v1","title":"Rate-independent limits on a sulphating, self-renewing oxide catalyst: exact master-equation results with lattice kinetic Monte Carlo checks","display_name":"Rate-independent limits on a sulphating, self-renewing oxide catalyst: exact master-equation results with lattice kinetic Monte Carlo checks","publication_year":2026,"publication_date":"2026-10-01","ids":{"openalex":"https://openalex.org/W7215114376","doi":"https://doi.org/10.26434/chemrxiv.15009719/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009719/v1","doi":"https://doi.org/10.26434/chemrxiv.15009719/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009719/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009719/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009719/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5146034037","display_name":"Pragyaan Gaur","orcid":"https://orcid.org/0009-0009-4037-2478","observed_orcids":["https://orcid.org/0009-0009-4037-2478"]},"institutions":[{"id":"https://openalex.org/I196486160","display_name":"National Institute of Technology Agartala","ror":"https://ror.org/03swyrn62","country_code":"IN","type":"education","lineage":["https://openalex.org/I196486160"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Pragyaan Gaur","raw_affiliation_strings":["Department of Physics","National Institute of Technology Agartala"],"raw_orcid":"https://orcid.org/0009-0009-4037-2478","affiliations":[{"raw_affiliation_string":"Department of Physics","institution_ids":[]},{"raw_affiliation_string":"National Institute of Technology Agartala","institution_ids":["https://openalex.org/I196486160"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5146034037"],"corresponding_institution_ids":["https://openalex.org/I196486160"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.4293999969959259,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.4293999969959259,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12425","display_name":"Industrial Gas Emission Control","score":0.19599999487400055,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10591","display_name":"Theoretical and Computational Physics","score":0.12759999930858612,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cuo-catalyst","display_name":"copper oxide catalysts","score":0.8270000219345093},{"id":"https://openalex.org/keywords/sulfation","display_name":"sulfation","score":0.746999979019165},{"id":"https://openalex.org/keywords/sulfur-dioxide-oxidation","display_name":"sulfur dioxide oxidation","score":0.878000020980835},{"id":"https://openalex.org/keywords/master-equation","display_name":"master equation","score":0.7480000257492065},{"id":"https://openalex.org/keywords/lattice-kinetic-monte-carlo","display_name":"lattice kinetic Monte Carlo","score":0.9210000038146973},{"id":"https://openalex.org/keywords/dual-site-mechanism","display_name":"dual-site mechanism","score":0.6710000038146973},{"id":"https://openalex.org/keywords/cluster-expansion","display_name":"cluster expansion","score":0.6549999713897705},{"id":"https://openalex.org/keywords/copper-sulfate","display_name":"copper sulfate","score":0.5960000157356262}],"concepts":[{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.6638000011444092},{"id":"https://openalex.org/C2781183027","wikidata":"https://www.wikidata.org/wiki/Q106920642","display_name":"Copper oxide","level":3,"score":0.6132000088691711},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.600600004196167},{"id":"https://openalex.org/C544778455","wikidata":"https://www.wikidata.org/wiki/Q753","display_name":"Copper","level":2,"score":0.5723000168800354},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.534500002861023},{"id":"https://openalex.org/C2777620828","wikidata":"https://www.wikidata.org/wiki/Q7582067","display_name":"Square lattice","level":3,"score":0.4797999858856201},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.44429999589920044},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41290000081062317},{"id":"https://openalex.org/C45786274","wikidata":"https://www.wikidata.org/wiki/Q3333611","display_name":"Kinetic Monte Carlo","level":3,"score":0.4092000126838684},{"id":"https://openalex.org/C2778999785","wikidata":"https://www.wikidata.org/wiki/Q5136697","display_name":"Cluster expansion","level":2,"score":0.3982999920845032},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.364300012588501},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.34869998693466187},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.34779998660087585},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.33230000734329224},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3314000070095062},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.31520000100135803},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.30720001459121704},{"id":"https://openalex.org/C111163200","wikidata":"https://www.wikidata.org/wiki/Q904041","display_name":"Rate equation","level":3,"score":0.29829999804496765},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.2978000044822693},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.2962000072002411},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2946000099182129},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2840000092983246},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.2703999876976013},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.26440000534057617},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.25850000977516174},{"id":"https://openalex.org/C73586568","wikidata":"https://www.wikidata.org/wiki/Q2600211","display_name":"Parameter space","level":2,"score":0.2556999921798706},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.25459998846054077}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009719/v1","doi":"https://doi.org/10.26434/chemrxiv.15009719/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009719/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009719/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15009719/v1","doi":"https://doi.org/10.26434/chemrxiv.15009719/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009719/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009719/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320309636","display_name":"University of Minnesota","ror":"https://ror.org/03grvy078"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7215114376.pdf","grobid_xml":"https://content.openalex.org/works/W7215114376.grobid-xml"},"referenced_works_count":25,"referenced_works":["https://openalex.org/W1968876433","https://openalex.org/W1970648125","https://openalex.org/W1979155733","https://openalex.org/W1983689753","https://openalex.org/W1984599341","https://openalex.org/W1985041373","https://openalex.org/W1988914905","https://openalex.org/W1990647940","https://openalex.org/W2001339287","https://openalex.org/W2011124555","https://openalex.org/W2013239615","https://openalex.org/W2033204780","https://openalex.org/W2042885709","https://openalex.org/W2083853921","https://openalex.org/W2093771834","https://openalex.org/W2095921114","https://openalex.org/W2155418451","https://openalex.org/W2519427475","https://openalex.org/W2576328111","https://openalex.org/W2589016066","https://openalex.org/W2727564863","https://openalex.org/W2949602431","https://openalex.org/W2959786563","https://openalex.org/W3130364077","https://openalex.org/W4416697218"],"related_works":["https://openalex.org/W79225563","https://openalex.org/W1992917025","https://openalex.org/W4386373146","https://openalex.org/W2081874489","https://openalex.org/W2466273854","https://openalex.org/W3211567622","https://openalex.org/W2054129368","https://openalex.org/W1554638976","https://openalex.org/W1996974039","https://openalex.org/W2053846576"],"abstract_inverted_index":{"Copper":[0],"oxide":[1,20,263],"takes":[2],"up":[3,155,340],"sulphur":[4],"dioxide":[5],"as":[6,36,49,51],"a":[7,18,37,44,57,91,101,109,122,139,161,196,219,235,239,244,247,306],"sorbent":[8],"because":[9],"sulphation":[10],"converts":[11],"it":[12,55],"to":[13,72,156,341],"inactive":[14],"copper":[15,19,32,269],"sulphate.":[16],"Whether":[17],"surface":[21,222,237,248],"that":[22,74,170,227,249],"sulphates":[23],"in":[24,94,241],"service":[25],"and":[26,65,105,129,146,290,303,305,324],"renews":[27],"itself":[28],"by":[29,260,283,339],"exposing":[30],"fresh":[31],"can":[33,171],"instead":[34],"act":[35],"catalyst":[38],"for":[39,76],"SO":[40,106],"2":[41,97,107],"oxidation":[42],"is":[43,144,193,272,294,310,330],"question":[45],"about":[46],"site":[47],"statistics":[48],"much":[50],"chemistry.":[52],"We":[53],"study":[54],"with":[56,203],"lattice":[58,164,198],"model":[59],"whose":[60],"elementary":[61],"rates":[62,206],"are":[63,87,257],"unknown,":[64],"we":[66,328],"therefore":[67],"restrict":[68],"the":[69,165,176,211,216,262,265,284,295,311,315,321],"main":[70],"claims":[71],"statements":[73],"hold":[75],"every":[77,130,208],"strictly":[78,140],"positive":[79,141],"assignment":[80],"of":[81,115,126,133,154,167,207,218,300,344],"rate":[82,125,217],"constants.":[83],"Three":[84],"such":[85],"results":[86],"established.":[88],"First,":[89],"under":[90],"dual-site":[92],"mechanism":[93],"which":[95,192,327],"O":[96],"adsorbs":[98],"dissociatively":[99],"onto":[100,108],"vacant":[102],"nearest-neighbour":[103],"pair":[104],"single":[110],"site,":[111],"an":[112,228],"isolated":[113],"patch":[114,132],"one":[116],"or":[117,135],"two":[118],"active":[119],"sites":[120,137,169,256],"has":[121,138],"stationary":[123,205,318],"product":[124,266,288],"exactly":[127,273],"zero,":[128],"connected":[131,152],"three":[134],"more":[136],"rate.":[142],"This":[143,292],"proved":[145],"checked":[147],"exhaustively":[148],"on":[149,160,195,246,346],"all":[150],"996":[151],"graphs":[153],"seven":[157],"sites.":[158],"Second,":[159],"randomly":[162,220],"deactivated":[163,221],"share":[166],"surviving":[168],"never":[172,251],"turn":[173],"over":[174],"follows":[175],"closed":[177],"form":[178],"\ud835\udc37":[179],"(\ud835\udc5d)":[180],"=":[181],"(1":[182],"\u2212":[183,188],"\ud835\udc5d)":[184,189],"\ud835\udc67":[185],"+":[186],"\ud835\udc67\ud835\udc5d(1":[187],"\ud835\udc612":[190],",":[191,281],"86.9%":[194],"square":[197],"at":[199],"90%":[200],"deactivation.":[201],"Combined":[202],"exact":[204],"component":[209],"shape,":[210],"classical":[212],"cluster":[213],"expansion":[214],"gives":[215],"without":[223],"sampling.":[224],"It":[225],"shows":[226],"earlier":[229,336],"kinetic":[230],"Monte":[231],"Carlo":[232],"run":[233],"reporting":[234],"dead":[236],"was":[238,250,337],"fluctuation":[240],"too":[242],"short":[243],"window,":[245],"dead.":[252],"Third,":[253],"when":[254],"sulphated":[255],"recovered":[258],"only":[259,312],"discarding":[261],"layer,":[264],"obtained":[267],"per":[268],"atom":[270],"consumed":[271],"(\ud835\udc58":[274],"\ud835\udc51":[275],"/\ud835\udc58":[276],"\ud835\udc60":[277],")":[278],"\ud835\udc53":[279],"sulphate":[280],"bounded":[282],"branching":[285],"ratio":[286],"between":[287],"release":[289],"sulphation.":[291],"quantity":[293],"inverse":[296],"cumulative":[297],"site-loss":[298],"selectivity":[299],"Foley,":[301],"Johnson":[302],"Bhan,":[304],"chemical":[307],"regeneration":[308],"channel":[309],"route":[313],"past":[314],"bound.":[316],"All":[317],"solutions":[319],"use":[320],"Grassmann,":[322],"Taksar":[323],"Heyman":[325],"reduction,":[326],"show":[329],"required.":[331],"A":[332],"least-squares":[333],"solve":[334],"used":[335],"wrong":[338],"twelve":[342],"orders":[343],"magnitude":[345],"small":[347],"rates.":[348]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-10-02T00:00:00"}