Effect of Different In2O3(111) Surface Terminations on CO2 Adsorption

被引:6
|
作者
Gericke, Sabrina M. [4 ]
Kauppinen, Minttu M. [2 ,3 ]
Wagner, Margareta [1 ]
Riva, Michele [1 ]
Franceschi, Giada [1 ]
Posada-Borbon, Alvaro [2 ,3 ]
Ramisch, Lisa [4 ]
Pfaff, Sebastian [4 ]
Rheinfrank, Erik [1 ]
Imre, Alexander M. [1 ]
Preobrajenski, Alexei B. [5 ]
Appelfeller, Stephan [5 ]
Blomberg, Sara [6 ]
Merte, Lindsay R. [7 ]
Zetterberg, Johan [4 ]
Diebold, Ulrike [1 ]
Gronbeck, Henrik [2 ,3 ]
Lundgren, Edvin [8 ]
机构
[1] Tech Univ Wien, Inst Appl Phys, A-1040 Vienna, Austria
[2] Chalmers Univ Technol, Dept Phys, SE-41296 Gothenburg, Sweden
[3] Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden
[4] Lund Univ, Div Combust Phys, S-22100 Lund, Sweden
[5] Lund Univ, MAX Lab 4, S-22100 Lund, Sweden
[6] Lund Univ, Dept Chem Engn, S-22100 Lund, Sweden
[7] Malmo Univ, Dept Mat Sci & Appl Math, S-20506 Malmo, Sweden
[8] Lund Univ, Div Synchrotron Radiat Res, S-22100 Lund, Sweden
基金
奥地利科学基金会; 瑞典研究理事会; 欧洲研究理事会;
关键词
X-ray photoelectron spectroscopy; core-level shifts; heterogeneous catalysis; density functional theory; indium oxide; CO2; adsorption; methanolsynthesis; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; METHANOL SYNTHESIS; CARBON-DIOXIDE; CATALYSTS; HYDROGENATION; DEACTIVATION; OXIDE; XPS;
D O I
10.1021/acsami.3c07166
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
In2O3-based catalysts have shown high activity and selectivity for CO2 hydrogenation to methanol; however, the origin of the high performance of In2O3 is still unclear. To elucidate the initial steps of CO2 hydrogenation over In2O3, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO2 on the In2O3(111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. The combined approach confirms that the reduction of the surface results in the formation of In adatoms and that water dissociates on the surface at room temperature. A comparison of the experimental spectra and the computed core-level shifts (using methanol and formic acid as benchmark molecules) suggests that CO2 adsorbs as a carbonate on all three surface terminations. We find that the adsorption of CO2 is hindered by hydroxyl groups on the hydroxylated surface.
引用
收藏
页码:45367 / 45377
页数:11
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