A First-Principles Study of Formaldehyde Adsorption on the Surface of ZnO [202¯1] High Index Polar Facet.

Chao Ma, Jingze Yao, Xuefeng Xiao, Yujie He, Hao Zhang

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Article in Materials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Chao MaSchool of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.

Jingze YaoSchool of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.

Xuefeng XiaoSchool of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.

Yujie HeSchool of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.

Hao ZhangSchool of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.

Funding

Fundamental Research Funds for The Central Universities, North Minzu University 2024XYZDX01Fundamental Research Funds for The Central Universities, North Minzu University 2025BG199Natural Science Foundation of Ningxia 2023AAC03275Ningxia New Solid Electronic Materials and Devices Research and Development Innovation Team 2020CXTDLX12

6 · The paper itself

Abstract

High-sensitivity detection of formaldehyde is critically important for environmental protection and public health. Zinc oxide (ZnO) is a widely used core material for chemiresistive gas sensors; however, its conventional low-index facets suffer from a limited number of active sites, creating a bottleneck for further sensitivity enhancement. To overcome this limitation, this study pioneers the application of the highly reactive ZnO [202¯1] high-index polar surface for formaldehyde detection. By leveraging its unique stepped atomic configuration and unprecedented density of coordination-unsaturated active sites, we systematically investigate the formaldehyde adsorption behavior and the underlying sensing mechanism using first-principles calculations based on density functional theory (DFT). The pristine ZnO [202¯1] surface exhibits intrinsic metallic character. At a coverage of 1 monolayer (ML), the most stable G1 configuration achieves an adsorption energy of -1.54 eV per CH

Indexed as

density functional theoryformaldehydegas-sensitive mechanismsurface adsorptionzinc oxide

Identifiers

PMID42355242

DOI10.3390/ma19122661

PMCPMC13303849

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