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Updated: Jun 14, 2025

A Simple, Low-cost, and Robust System to Measure the Volume of Hydrogen Evolved by Chemical Reactions with Aqueous Solutions
Published on: August 17, 2016
Theoretical insights into the generation and reactivity of hydride on the ZnO(101̄0) surface
Xian-Yang Zhang1, Zhi-Qiang Wang1, Xue-Qing Gong2
1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology 130 Meilong Road Shanghai 200237 China zhiqiangwang@ecust.edu.cn.
Abstract:
ZnO is an important catalytic material for CO/CO2 hydrogenation. In this work, the pristine ZnO(101̄0) and the surfaces with Zn-O dimer vacancies (ZnO(101̄0)-(Zn-O)DiV) and oxygen vacancies are calculated. We find that the hydride (H-) species can be generated via heterolytic H2 dissociation on these surfaces, and that ZnO(101̄0)-(Zn-O)DiV only needs to overcome the energy barrier of ∼0.10 eV. This is because the ZnO system has flexible orbitals for electron storage and release and the low-coordinated Zn3c atoms at the defect sites can form stable Zn-H- covalent bonds with high symmetry. Flexible Zn orbitals also impart the unique feature of activating multiple electrophilic adsorbates simultaneously as excess electrons exist. Moreover, we show that the covalent Zn-H- species can regulate the catalytic activity and selectivity for CO2 hydrogenation by preferentially producing *HCOO intermediates at Zn-O dimer vacancies. These results may help in the design of efficient Zn-based hydrogenation catalysts.
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