Carbon dioxide adsorption on lanthanum zirconate nanostructured coating surface: a DFT study

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• 作者：Xingye Guo ; Linmin Wu ; Yeon-Gil Jung ; Li Li ; James Knapp ; Jing Zhang
• 关键词：Lanthanum zirconate ; CO2 ; Density functional theory ; Surface energy ; Adsorption energy
• 刊名：Adsorption
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：22
• 期：2
• 页码：159-163
• 全文大小：1,031 KB
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• 作者单位：Xingye Guo (1)
  Linmin Wu (1)
  Yeon-Gil Jung (2)
  Li Li (3)
  James Knapp (3)
  Jing Zhang (1)
  
  1. Department of Mechanical Engineering, Indiana University-Purdue University, Indianapolis, IN, 46202, USA
  2. School of Nano and Advanced Materials Engineering, Changwon National University, Changwon, Gyeongnam, 641-773, Republic of Korea
  3. Praxair Surface Technologies Inc., Indianapolis, IN, 46222, USA
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Surfaces and Interfaces and Thin Films
  Industrial Chemistry and Chemical Engineering
  Engineering Thermodynamics and Transport Phenomena
  
• 出版者：Springer Netherlands
• ISSN：1572-8757

文摘

Pyrochlore lanthanum zirconate (La₂Zr₂O₇) is a very promising candidate material for thermal barrier coating applications. However it may deteriorate by oxidizing gas such as CO₂ during operating conditions. This paper investigates CO₂ gas adsorption on La₂Zr₂O₇ nanostructured coating surfaces using the density functional theory calculations. CO₂ adsorption energies on (001), (011) and (111) planes in the La–Zr bridge positions have been calculated. The most favorable CO₂ adsorption occurs on the (111) plane, which is confirmed by electron charge transfer and charge density difference analyses. La₂Zr₂O₇ surface energies on (001), (011) and (111) planes have been calculated. Results show that (011) plane is the most thermodynamically stable plane due to its lowest surface energy. Keywords Lanthanum zirconate CO₂ Density functional theory Surface energy Adsorption energy