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Typically, surface defects for metal oxides show fingerprints in spectroscopic characterization. However, we found that synchrotron-radiation photoelectron spectroscopy (SRPES) is difficult to probe surface defects of ZnO. Meanwhile, CO as a probe molecule cannot be used properly to identify surface defect sites on ZnO in infrared (IR) spectroscopy. Instead, we found that formaldehyde could serve as a probe molecule, which is sensitive to surface defect sites and could titrate surface oxygen vacancies on ZnO, as evidenced in both SRPES and IR characterization. Density functional theory calculations revealed that formaldehyde dissociates to form formate species on the stoichiometric ZnO(101\u00af0) surface, while it dissociates to formyl species on Vo sites of the reduced ZnO(101\u00af0) surface instead. Furthermore, the mechanism of formaldehyde dehydrogenation on ZnO surfaces was also elucidated, while the generated hydrogen atoms are found to be stored in ZnO bulk from 423 K to 773 K, making ZnO an interesting (de)hydrogenation catalyst.<\/jats:p>","DOI":"10.1063\/1.5138372","type":"journal-article","created":{"date-parts":[[2020,2,20]],"date-time":"2020-02-20T14:52:09Z","timestamp":1582210329000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":24,"title":["Probing surface defects of ZnO using formaldehyde"],"prefix":"10.1063","volume":"152","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8446-2242","authenticated-orcid":false,"given":"Yunjun","family":"Cao","sequence":"first","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jie","family":"Luo","sequence":"additional","affiliation":[{"name":"School of Chemistry and Materials Science, Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wugen","family":"Huang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, China"},{"name":"University of Chinese Academy of Sciences 3 , Beijing 100039, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yunjian","family":"Ling","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, China"},{"name":"University of Chinese Academy of Sciences 3 , Beijing 100039, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0888-4261","authenticated-orcid":false,"given":"Junfa","family":"Zhu","sequence":"additional","affiliation":[{"name":"National Synchrotron Radiation Laboratory, Collaborative Innovation Center of Suzhou Nano Science and Technology, University of Science and Technology of China 4 , Hefei 230029, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5043-3088","authenticated-orcid":false,"given":"Wei-Xue","family":"Li","sequence":"additional","affiliation":[{"name":"School of Chemistry and Materials Science, Hefei National Laboratory for Physical Sciences at Microscales, University of Science and Technology of China 2 , Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1406-9717","authenticated-orcid":false,"given":"Fan","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinhe","family":"Bao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 1 , Dalian 116023, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2020,2,20]]},"reference":[{"key":"2023080720152743900_c1","doi-asserted-by":"publisher","first-page":"2657","DOI":"10.1039\/b806400h","volume":"38","year":"2009","journal-title":"Chem. 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