{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,4]],"date-time":"2026-11-04T09:10:34Z","timestamp":1793783434872,"version":"4.6.1"},"reference-count":51,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2024,11,14]],"date-time":"2024-11-14T00:00:00Z","timestamp":1731542400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2024,11,14]],"date-time":"2024-11-14T00:00:00Z","timestamp":1731542400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22132006"],"award-info":[{"award-number":["22132006"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22072151"],"award-info":[{"award-number":["22072151"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Nat Commun"],"DOI":"10.1038\/s41467-024-54274-2","type":"journal-article","created":{"date-parts":[[2024,11,14]],"date-time":"2024-11-14T00:51:22Z","timestamp":1731545482000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["Co-infiltration and dynamic formation of Pd3ZnCx intermetallic carbide by syngas boosting selective hydrogenation of acetylene"],"prefix":"10.1038","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-0356-0126","authenticated-orcid":false,"given":"Huan","family":"Chen","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lulu","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8856-5078","authenticated-orcid":false,"given":"Zhi-Jian","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3515-0642","authenticated-orcid":false,"given":"Bing","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yafeng","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2694-2306","authenticated-orcid":false,"given":"Xiaoyan","family":"Liu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qingqing","family":"Gu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhounan","family":"Yu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5012-5651","authenticated-orcid":false,"given":"Xiaofeng","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7263-318X","authenticated-orcid":false,"given":"Jinlong","family":"Gong","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4552-0360","authenticated-orcid":false,"given":"Aiqin","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9470-7215","authenticated-orcid":false,"given":"Tao","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,11,14]]},"reference":[{"key":"54274_CR1","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1007\/s11705-015-1516-4","volume":"9","author":"AJ McCue","year":"2015","unstructured":"McCue, A. J. & Anderson, J. A. Recent advances in selective acetylene hydrogenation using palladium containing catalysts. Front. Chem. Sci. Eng. 9, 142\u2013153 (2015).","journal-title":"Front. Chem. Sci. Eng."},{"key":"54274_CR2","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1080\/01614940500364909","volume":"48","author":"A Borodzi\u0144ski","year":"2006","unstructured":"Borodzi\u0144ski, A. & Bond, G. C. Selective hydrogenation of ethyne in ethene-rich streams on palladium catalysts. Part 1. Effect of changes to the catalyst during reaction. Catal. Rev. 48, 91\u2013144 (2006).","journal-title":"Catal. Rev."},{"key":"54274_CR3","doi-asserted-by":"publisher","first-page":"3717","DOI":"10.1021\/acscatal.5b00700","volume":"5","author":"GX Pei","year":"2015","unstructured":"Pei, G. X. et al. Ag alloyed Pd single-atom catalysts for efficient selective hydrogenation of acetylene to ethylene in excess ethylene. ACS Catal. 5, 3717\u20133725 (2015).","journal-title":"ACS Catal."},{"key":"54274_CR4","doi-asserted-by":"publisher","first-page":"2043","DOI":"10.1039\/c3nj01136d","volume":"38","author":"GX Pei","year":"2014","unstructured":"Pei, G. X. et al. Promotional effect of Pd single atoms on Au nanoparticles supported on silica for the selective hydrogenation of acetylene in excess ethylene. New J. Chem. 38, 2043\u20132051 (2014).","journal-title":"New J. Chem."},{"key":"54274_CR5","doi-asserted-by":"publisher","first-page":"1491","DOI":"10.1021\/acscatal.6b03293","volume":"7","author":"GX Pei","year":"2017","unstructured":"Pei, G. X. et al. Performance of Cu-alloyed Pd single-atom catalyst for semihydrogenation of acetylene under simulated front-end conditions. ACS Catal. 7, 1491\u20131500 (2017).","journal-title":"ACS Catal."},{"key":"54274_CR6","doi-asserted-by":"publisher","first-page":"14745","DOI":"10.1021\/ja106568t","volume":"132","author":"M Armbr\u00fcster","year":"2010","unstructured":"Armbr\u00fcster, M. et al. Pd-Ga intermetallic compounds as highly selective semihydrogenation catalysts. J. Am. Chem. Soc. 132, 14745\u201314747 (2010).","journal-title":"J. Am. Chem. Soc."},{"key":"54274_CR7","doi-asserted-by":"publisher","first-page":"1054","DOI":"10.1021\/acscatal.5b01933","volume":"6","author":"HR Zhou","year":"2016","unstructured":"Zhou, H. R. et al. PdZn intermetallic nanostructure with Pd\u2013Zn\u2013Pd ensembles for highly active and chemoselective semi-hydrogenation of acetylene. ACS Catal. 6, 1054\u20131061 (2016).","journal-title":"ACS Catal."},{"key":"54274_CR8","doi-asserted-by":"publisher","first-page":"1662","DOI":"10.1021\/acscatal.7b03752","volume":"8","author":"E Vignola","year":"2018","unstructured":"Vignola, E. et al. Evaluating the risk of C\u2013C bond formation during selective hydrogenation of acetylene on palladium. ACS Catal. 8, 1662\u20131671 (2018).","journal-title":"ACS Catal."},{"key":"54274_CR9","doi-asserted-by":"publisher","first-page":"185","DOI":"10.1016\/S1381-1169(01)00150-9","volume":"173","author":"A Moln\u00e1r","year":"2001","unstructured":"Moln\u00e1r, A., S\u00e1rk\u00e1ny, A. & Varga, M. Hydrogenation of carbon-carbon multiple bonds: chemo-, regio- and stereo-selectivity. J. Mol. Catal. A Chem. 173, 185\u2013221 (2001).","journal-title":"J. Mol. Catal. A Chem."},{"key":"54274_CR10","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1126\/science.1155200","volume":"320","author":"D Teschner","year":"2008","unstructured":"Teschner, D. et al. The roles of subsurface carbon and hydrogen in palladium-catalyzed alkyne hydrogenation. Science 320, 86\u201389 (2008).","journal-title":"Science"},{"key":"54274_CR11","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-17188-3","volume":"11","author":"YM Niu","year":"2020","unstructured":"Niu, Y. M. et al. Manipulating interstitial carbon atoms in the nickel octahedral site for highly efficient hydrogenation of alkyne. Nat. Commun. 11, 9 (2020).","journal-title":"Nat. Commun."},{"key":"54274_CR12","doi-asserted-by":"publisher","first-page":"10257","DOI":"10.1021\/acscatal.1c02099","volume":"11","author":"Y Wang","year":"2021","unstructured":"Wang, Y., Liu, B. Y., Lan, X. C. & Wang, T. F. Subsurface carbon as a selectivity promotor to enhance catalytic performance in acetylene semihydrogenation. ACS Catal. 11, 10257\u201310266 (2021).","journal-title":"ACS Catal."},{"key":"54274_CR13","doi-asserted-by":"publisher","first-page":"379","DOI":"10.1080\/01614940802142102","volume":"50","author":"A Borodzi\u0144ski","year":"2008","unstructured":"Borodzi\u0144ski, A. & Bond, G. C. Selective hydrogenation of ethyne in ethene-rich streams on palladium catalysts, Part 2: Steady-state kinetics and effects of palladium particle size, carbon monoxide, and promoters. Catal. Rev. 50, 379\u2013469 (2008).","journal-title":"Catal. Rev."},{"key":"54274_CR14","doi-asserted-by":"publisher","first-page":"491","DOI":"10.1016\/j.cej.2012.06.005","volume":"198-199","author":"MR Rahimpour","year":"2012","unstructured":"Rahimpour, M. R. et al. A novel configuration for Pd\/Ag\/\u03b1-Al2O3 catalyst regeneration in the acetylene hydrogenation reactor of a multi feed cracker. Chem. Eng. J. 198-199, 491\u2013502 (2012).","journal-title":"Chem. Eng. J."},{"key":"54274_CR15","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1038\/s41929-020-0440-2","volume":"3","author":"XB Zhang","year":"2020","unstructured":"Zhang, X. B. et al. Reversible loss of core\u2013shell structure for Ni\u2013Au bimetallic nanoparticles during CO2 hydrogenation. Nat. Catal. 3, 411\u2013417 (2020).","journal-title":"Nat. Catal."},{"key":"54274_CR16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-21555-z","volume":"12","author":"MY Ouyang","year":"2021","unstructured":"Ouyang, M. Y. et al. Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts. Nat. Commun. 12, 1549 (2021).","journal-title":"Nat. Commun."},{"key":"54274_CR17","doi-asserted-by":"publisher","first-page":"10686","DOI":"10.1021\/acsnano.5b01807","volume":"9","author":"M Ahmadi","year":"2015","unstructured":"Ahmadi, M., Cui, C. H., Mistry, H., Strasser, P. & Cuenya, B. R. Carbon monoxide-induced stability and atomic segregation phenomena in shape-selected octahedral PtNi nanoparticles. ACS Nano 9, 10686\u201310694 (2015).","journal-title":"ACS Nano"},{"key":"54274_CR18","doi-asserted-by":"publisher","first-page":"110","DOI":"10.1111\/j.1151-2916.1989.tb05962.x","volume":"72","author":"MWP Xu","year":"1989","unstructured":"Xu, M. W. P. & Brown, J. J. Mechanism of iron catalysis of carbon monoxide decomposition in refractories. J. Am. Ceram. Soc. 72, 110\u2013115 (1989).","journal-title":"J. Am. Ceram. Soc."},{"key":"54274_CR19","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1016\/j.jcat.2022.01.029","volume":"407","author":"LW Niu","year":"2022","unstructured":"Niu, L. W. et al. Genesis of an Fe5C2@Fe3O4 core\/shell structure during CO carburization of metallic iron nanoparticles. J. Catal. 407, 97\u2013103 (2022).","journal-title":"J. Catal."},{"key":"54274_CR20","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1021\/j100052a048","volume":"98","author":"M Maciejewski","year":"1994","unstructured":"Maciejewski, M. & Baiker, A. Incorporation of carbon into palladium during low-temperature disproportionation of carbon monoxide over palladium\/zirconia prepared from glassy palladium-zirconium. J. Phys. Chem. 98, 285\u2013290 (1994).","journal-title":"J. Phys. Chem."},{"key":"54274_CR21","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1016\/S0167-2991(06)81437-0","volume":"96","author":"S Gredig","year":"1995","unstructured":"Gredig, S., Tagliaferri, S., Maciejewski, M. & Baiker, A. Oxidation and disproportionation of carbon monoxide over Pd\/ZrO2 catalysts prepared from glassy Pd-Zr alloy and by coprecipitation. Stud. Surf. Sci. Catal. 96, 285\u2013295 (1995).","journal-title":"Stud. Surf. Sci. Catal."},{"key":"54274_CR22","doi-asserted-by":"publisher","first-page":"14962","DOI":"10.1002\/chem.201202608","volume":"18","author":"LD Shao","year":"2012","unstructured":"Shao, L. D. et al. Improved selectivity by stabilizing and exposing active phases on supported Pd nanoparticles in acetylene-selective hydrogenation. Chem. Eur. J. 18, 14962\u201314966 (2012).","journal-title":"Chem. Eur. J."},{"key":"54274_CR23","doi-asserted-by":"publisher","first-page":"3224","DOI":"10.1002\/anie.200905815","volume":"49","author":"C Rameshan","year":"2010","unstructured":"Rameshan, C. et al. Subsurface-controlled CO2 selectivity of PdZn near-surface alloys in H2 generation by methanol steam reforming. Angew. Chem. Int. Ed. 49, 3224\u20133227 (2010).","journal-title":"Angew. Chem. Int. Ed."},{"key":"54274_CR24","doi-asserted-by":"publisher","first-page":"15048","DOI":"10.1021\/acscatal.0c03897","volume":"10","author":"YN Liu","year":"2020","unstructured":"Liu, Y. N. et al. Adsorbate-induced structural evolution of Pd catalyst for selective hydrogenation of acetylene. ACS Catal. 10, 15048\u201315059 (2020).","journal-title":"ACS Catal."},{"key":"54274_CR25","doi-asserted-by":"publisher","first-page":"4547","DOI":"10.1021\/ja00301a031","volume":"107","author":"SB Ziemecki","year":"1985","unstructured":"Ziemecki, S. B., Jones, G. A., Swartzfager, D. G. & Harlow, R. L. Formation of interstitial palladium-carbon phase by interaction of ethylene, acetylene, and carbon monoxide with palladium. J. Am. Chem. Soc. 107, 4547\u20134548 (1985).","journal-title":"J. Am. Chem. Soc."},{"key":"54274_CR26","doi-asserted-by":"publisher","first-page":"3161","DOI":"10.1103\/PhysRevA.43.3161","volume":"43","author":"AR Denton","year":"1991","unstructured":"Denton, A. R. & Ashcroft, N. W. Vegard\u2019s law. Phys. Rev. A 43, 3161\u20133164 (1991).","journal-title":"Phys. Rev. A"},{"key":"54274_CR27","doi-asserted-by":"publisher","first-page":"4232","DOI":"10.1002\/anie.201812292","volume":"58","author":"YM Niu","year":"2019","unstructured":"Niu, Y. M. et al. Visualizing formation of intermetallic PdZn in a palladium\/zinc oxide catalyst: interfacial fertilization by PdHx. Angew. Chem. Int. Ed. 58, 4232\u20134237 (2019).","journal-title":"Angew. Chem. Int. Ed."},{"key":"54274_CR28","doi-asserted-by":"publisher","first-page":"1669","DOI":"10.1103\/PhysRevB.15.1669","volume":"15","author":"E Antonides","year":"1977","unstructured":"Antonides, E., Janse, E. C. & Sawatzky, G. A. LMM auger spectra of Cu, Zn, Ga, and Ge. I. Transition probabilities, term splittings, and effective Coulomb interaction. Phys. Rev. B 15, 1669\u20131679 (1977).","journal-title":"Phys. Rev. B"},{"key":"54274_CR29","doi-asserted-by":"publisher","first-page":"887","DOI":"10.1016\/j.apsusc.2010.07.086","volume":"257","author":"MC Biesinger","year":"2010","unstructured":"Biesinger, M. C., Lau, L. W. M., Gerson, A. R. & Smart, R. S. C. Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Sc, Ti, V, Cu and Zn. Appl. Surf. Sci. 257, 887\u2013898 (2010).","journal-title":"Appl. Surf. Sci."},{"key":"54274_CR30","doi-asserted-by":"publisher","first-page":"2052","DOI":"10.1007\/s11244-018-1071-6","volume":"61","author":"JJ Velasco-V\u00e9lez","year":"2018","unstructured":"Velasco-V\u00e9lez, J. J. et al. The role of adsorbed and subsurface carbon species for the selective alkyne hydrogenation over a Pd-black catalyst: an operando study of bulk and surface. Top. Catal. 61, 2052\u20132061 (2018).","journal-title":"Top. Catal."},{"key":"54274_CR31","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1016\/0926-860X(95)00004-6","volume":"125","author":"N Iwasa","year":"1995","unstructured":"Iwasa, N., Masuda, S., Ogawa, N. & Takezawa, N. Steam reforming of methanol over Pd\/ZnO: effect of the formation of PdZn alloys upon the reaction. Appl. Catal. A 125, 145\u2013157 (1995).","journal-title":"Appl. Catal. A"},{"key":"54274_CR32","doi-asserted-by":"publisher","first-page":"345","DOI":"10.1016\/j.molstruc.2004.01.005","volume":"695-696","author":"A Wille","year":"2004","unstructured":"Wille, A., Nickut, P. & Al-Shamery, K. Low temperature dissociation of CO at reactive step sites of Pd(112). J. Mol. Struct. 695-696, 345\u2013352 (2004).","journal-title":"J. Mol. Struct."},{"key":"54274_CR33","doi-asserted-by":"publisher","first-page":"219","DOI":"10.1016\/j.jcat.2008.06.014","volume":"258","author":"J Osswald","year":"2008","unstructured":"Osswald, J. et al. Palladium-gallium intermetallic compounds for the selective hydrogenation of acetylene Part II: Surface characterization and catalytic performance. J. Catal. 258, 219\u2013227 (2008).","journal-title":"J. Catal."},{"key":"54274_CR34","doi-asserted-by":"publisher","first-page":"18485","DOI":"10.1021\/jacs.2c07208","volume":"114","author":"F Huang","year":"2022","unstructured":"Huang, F. et al. Low-temperature acetylene semi-hydrogenation over the Pd1\u2013Cu1 dual-atom catalyst. J. Am. Chem. Soc. 114, 18485\u201318493 (2022).","journal-title":"J. Am. Chem. Soc."},{"key":"54274_CR35","doi-asserted-by":"publisher","first-page":"147496","DOI":"10.1016\/j.cej.2023.147496","volume":"479","author":"OB Ayodele","year":"2024","unstructured":"Ayodele, O. B., Shittu, T. D., Togunwa, O. S., Yu, D. & Tian, Z.-Y. XAS and DFT investigation of atomically dispersed Cu\/Co alloyed Pt local structures under selective hydrogenation of acetylene to ethylene. Chem. Eng. J. 479, 147496 (2024).","journal-title":"Chem. Eng. J."},{"key":"54274_CR36","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1038\/s41929-024-01130-7","volume":"7","author":"J Ballesteros-Soberanas","year":"2024","unstructured":"Ballesteros-Soberanas, J. et al. A MOF-supported Pd1-Au1 dimer catalyses the semihydrogenation reaction of acetylene in ethylene with a nearly barrierless activation energy. Nat. Catal. 7, 452\u2013463 (2024).","journal-title":"Nat. Catal."},{"key":"54274_CR37","doi-asserted-by":"publisher","first-page":"150333","DOI":"10.1016\/j.cej.2024.150333","volume":"486","author":"Q Wu","year":"2024","unstructured":"Wu, Q., Shen, C., Sun, K., Liu, M. & Liu, C.-j Selective hydrogenation of acetylene over Pd\/In2O3@SiO2: the effect of the catalyst reduction temperature. Chem. Eng. J. 486, 150333 (2024).","journal-title":"Chem. Eng. J."},{"key":"54274_CR38","doi-asserted-by":"publisher","first-page":"115417","DOI":"10.1016\/j.jcat.2024.115417","volume":"432","author":"DV Yurpalova","year":"2024","unstructured":"Yurpalova, D. V. et al. Design of efficient supported Pd-Co catalysts for selective hydrogenation of acetylene. J. Catal. 432, 115417 (2024).","journal-title":"J. Catal."},{"key":"54274_CR39","doi-asserted-by":"publisher","first-page":"148238","DOI":"10.1016\/j.cej.2023.148238","volume":"480","author":"P Zhai","year":"2024","unstructured":"Zhai, P., Cullen, D. A. & Ding, K. The role of surface chemistry in the synthesis of supported CuPd bimetallic\/intermetallic catalysts for selective hydrogenation reactions. Chem. Eng. J. 480, 148238 (2024).","journal-title":"Chem. Eng. J."},{"key":"54274_CR40","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcata.2024.119590","volume":"673","author":"S Zhou","year":"2024","unstructured":"Zhou, S. et al. Partial carbon encapsulation synthesis of separated Ni-Ag catalyst for efficient selective hydrogenation of acetylene: synergizing hydrogen spillover and steric hindrance. Appl. Catal. A 673, 119590 (2024).","journal-title":"Appl. Catal. A"},{"key":"54274_CR41","doi-asserted-by":"publisher","first-page":"92","DOI":"10.1016\/j.jcat.2010.04.018","volume":"273","author":"M Garc\u00eda-Mota","year":"2010","unstructured":"Garc\u00eda-Mota, M., Bridier, B., P\u00e9rez-Ram\u00edrez, J. & L\u00f3pez, N. Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium. J. Catal. 273, 92\u2013102 (2010).","journal-title":"J. Catal."},{"key":"54274_CR42","doi-asserted-by":"publisher","first-page":"1583","DOI":"10.1103\/PhysRevLett.55.1583","volume":"55","author":"J Harris","year":"1985","unstructured":"Harris, J. & Andersson, S. H2 dissociation at metal surfaces. Phys. Rev. Lett. 55, 1583\u20131586 (1985).","journal-title":"Phys. Rev. Lett."},{"key":"54274_CR43","doi-asserted-by":"publisher","first-page":"683","DOI":"10.1021\/acs.chemrev.9b00230","volume":"120","author":"LL Zhang","year":"2020","unstructured":"Zhang, L. L., Zhou, M. X., Wang, A. Q. & Zhang, T. Selective hydrogenation over supported metal catalysts: from nanoparticles to single atoms. Chem. Rev. 120, 683\u2013733 (2020).","journal-title":"Chem. Rev."},{"key":"54274_CR44","doi-asserted-by":"publisher","first-page":"7668","DOI":"10.1002\/anie.201903827","volume":"58","author":"S Wang","year":"2019","unstructured":"Wang, S. et al. Activation and spillover of hydrogen on Sub-1 nm palladium nanoclusters confined within sodalite zeolite for the semi-hydrogenation of alkynes. Angew. Chem. Int. Ed. 58, 7668\u20137672 (2019).","journal-title":"Angew. Chem. Int. Ed."},{"key":"54274_CR45","doi-asserted-by":"publisher","first-page":"216401","DOI":"10.1103\/PhysRevLett.95.216401","volume":"95","author":"JJ Mortensen","year":"2005","unstructured":"Mortensen, J. J. et al. Bayesian error estimation in density-functional theory. Phys. Rev. Lett. 95, 216401 (2005).","journal-title":"Phys. Rev. Lett."},{"key":"54274_CR46","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"G Kresse","year":"1996","unstructured":"Kresse, G. & Furthm\u00fcller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15\u201350 (1996).","journal-title":"Comput. Mater. Sci."},{"key":"54274_CR47","doi-asserted-by":"publisher","first-page":"14251","DOI":"10.1103\/PhysRevB.49.14251","volume":"49","author":"G Kresse","year":"1994","unstructured":"Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251\u201314269 (1994).","journal-title":"Phys. Rev. B"},{"key":"54274_CR48","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"HJ Monkhorst","year":"1976","unstructured":"Monkhorst, H. J. & Pack, J. D. Special points for Brillonln-zone integrations. Phys. Rev. B 13, 5188\u20135192 (1976).","journal-title":"Phys. Rev. B"},{"key":"54274_CR49","doi-asserted-by":"publisher","first-page":"9901","DOI":"10.1063\/1.1329672","volume":"113","author":"G Henkelman","year":"2000","unstructured":"Henkelman, G., Uberuaga, B. P. & J\u00f3nsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901\u20139904 (2000).","journal-title":"J. Chem. Phys."},{"key":"54274_CR50","doi-asserted-by":"publisher","first-page":"7010","DOI":"10.1063\/1.480097","volume":"111","author":"G Henkelman","year":"1999","unstructured":"Henkelman, G. & J\u00f3nsson, H. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. J. Chem. Phys. 111, 7010\u20137022 (1999).","journal-title":"J. Chem. Phys."},{"key":"54274_CR51","doi-asserted-by":"publisher","first-page":"775","DOI":"10.1146\/annurev.pc.41.100190.004015","volume":"41","author":"CT Campbell","year":"1990","unstructured":"Campbell, C. T. Bimetallic surface-chemistry. Annu. Rev. Phys. Chem. 41, 775\u2013837 (1990).","journal-title":"Annu. Rev. Phys. Chem."}],"container-title":["Nature Communications"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41467-024-54274-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41467-024-54274-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41467-024-54274-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,14]],"date-time":"2024-11-14T02:02:15Z","timestamp":1731549735000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41467-024-54274-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,11,14]]},"references-count":51,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2024,12]]}},"alternative-id":["54274"],"URL":"https:\/\/doi.org\/10.1038\/s41467-024-54274-2","relation":{},"ISSN":["2041-1723"],"issn-type":[{"value":"2041-1723","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,11,14]]},"assertion":[{"value":"15 April 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 November 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 November 2024","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"9850"}}