Korean Journal of Materials Research (한국재료학회지)

Materials Research Society of Korea (한국재료학회)
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Theoretical Investigation of Water Adsorption Chemistry of CeO2(111) Surfaces by Density Functional Theory

전자밀도함수이론을 이용한 세륨 산화물의 (111) 표면에서 일어나는 물 흡착 과정 분석

  • Choi, Hyuk (Department of Materials Science and Engineering, Chungnam National University) ;
  • Kang, Eunji (Department of Materials Science and Engineering, Chungnam National University) ;
  • Kim, Hyun You (Department of Materials Science and Engineering, Chungnam National University)
  • 최혁 (충남대학교 신소재공학과) ;
  • 강은지 (충남대학교 신소재공학과) ;
  • 김현유 (충남대학교 신소재공학과)
  • Received : 2020.04.22
  • Accepted : 2020.05.08
  • Published : 2020.05.27
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Abstract

Cerium oxide (ceria, CeO2) is one of the most wide-spread oxide supporting materials for the precious metal nanoparticle class of heterogeneous catalysts. Because ceria can store and release oxygen ions, it is an essential catalytic component for various oxidation reactions such as CO oxidation (2CO + O2 2CO2). Moreover, reduced ceria is known to be reactive for water activation, which is a critical step for activation of water-gas shift reaction (CO + H2O → H2 + CO2). Here, we apply van der Waals-corrected density functional theory (DFT) calculations combined with U correction to study the mechanism of water chemisorption on CeO2(111) surfaces. A stoichiometric CeO2(111) and a defected CeO2(111) surface showed different water adsorption chemistry, suggesting that defected CeO2 surfaces with oxygen vacancies are responsible for water binding and activation. An appropriate level of water-ceria chemisorption energy is deduced by vdW-corrected non-local correlation coupled with the optB86b exchange functional, whereas the conventional PBE functional describes weaker water-ceria interactions, which are insufficient to stabilize (chemisorb) water on the ceria surfaces.

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