Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2

Excessive use of fossil energy causes global warming and other environmental problems. To reduce the greenhouse effect, two major greenhouse gases-CO₂ and CH₄ as the feedback are used to produce syngas (CO and H₂) by CO₂-CH₄ reforming technique (DRM). The key to DRM is the choice of catalyst. The catalyst for DRM reaction mainly consists of two parts: the active metal and the support, in which a suitable support plays an important role in promoting the reaction activity and stability. Currently, ZrO₂ is considered as a promising catalyst support due to the presence of oxygen vacancies. However, studies on the effect of oxygen vacancies on the ZrO₂ surface for CO₂ adsorption and activation processes are still lacking.

A research group of Juntian Niu from Taiyuan University of Technology investigated the effect of oxygen vacancies for the adsorption and activation of CO₂ on the surface ZrO₂ by density functional theory (DFT) calculations. They found that the oxygen vacancies contribute greatly to both the adsorption and activation of CO₂, and the essence lies in oxygen vacancies greatly facilitate the charge transfer from the ZrO₂ surface to the CO₂ molecule. Additionally, it was found that t-ZrO₂ with the presence of oxygen vacancies is most favorable to the adsorption and activation of CO₂ by the comparison of different ZrO₂ crystalline phases.

The new findings elucidated the role of oxygen vacancies in CO₂ adsorption and activation for the preparation of high-performance DRM reaction catalysts using ZrO2. Meanwhile, it provided guidance for the design of CO₂ high-efficient catalysts at an atomic level.

These findings were published in Frontiers in Energy on February 28.

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Frontiers in Energy, a peer-reviewed international journal launched in January 2007, presents a unique platform for reporting the most advanced research and strategic thinking on energy technology. The Journal publishes review and mini-review articles, original research articles, perspective, news & highlights, viewpoints, comments, etc. by individual researchers and research groups. The journal is strictly peer-reviewed and accepts only original submissions in English. The scope of the Journal covers (but not limited to): energy conversion and utilization; renewable energy; energy storage; hydrogen and fuel cells; carbon capture, utilization and storage; advanced nuclear technology; smart grids and microgrids; power and energy systems; power cells and electric vehicles; building energy conservation, energy and environment; energy economy and policy, etc. Interdisciplinary papers are encouraged.