2016
DOI: 10.1039/c6cp03170f
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Polarization-driven catalysis via ferroelectric oxide surfaces

Abstract: The surface chemistry and physics of oxide ferroelectric surfaces with a fixed polarization state have been studied experimentally for some time. Here, we discuss the possibility of using these materials in a different mode, namely under cyclically changing polarization conditions achievable via periodic perturbations by external fields (e.g., temperature, strain or electric field). We use Density Functional Theory (DFT) and electronic structure analysis to understand the polarization-dependent surface physics… Show more

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Cited by 70 publications
(45 citation statements)
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“…At higher temperatures, dissociative adsorption of 18 O2 and CO helps to fill the vacant sites (ii) and leave adsorbed O* and C* (iii), permitting CO2 formation via adsorbate reaction (iv) or through direct combination of incoming O2 with C* or incoming CO with O* (v) (the Eley-Rideal mechanism) [143]. Although BaTiO3 did not demonstrate high activity in this study, recent calculations have predicted better results for other ferroelectric materials and reactions when following particular polarization/catalytic cycles [144,145]…”
mentioning
confidence: 72%
“…At higher temperatures, dissociative adsorption of 18 O2 and CO helps to fill the vacant sites (ii) and leave adsorbed O* and C* (iii), permitting CO2 formation via adsorbate reaction (iv) or through direct combination of incoming O2 with C* or incoming CO with O* (v) (the Eley-Rideal mechanism) [143]. Although BaTiO3 did not demonstrate high activity in this study, recent calculations have predicted better results for other ferroelectric materials and reactions when following particular polarization/catalytic cycles [144,145]…”
mentioning
confidence: 72%
“…Detailed and systematic analyses are required on nanoribbons [157], nanoscrolls, clusters, or quantum dots [158] of MXenes. Finally, it is of great interest to synthesize the multifunctional group III based MXenes (e.g., Sc 2 CO 2 ), which, due to their surface polarization, might be good candidates for polarization-driven catalysis [159].…”
Section: Discussionmentioning
confidence: 99%
“…[1][2][3][4][5] In this respect, adsorbed water from the environment has long been recognized as playing a crucial role in electrostatic screening under atmospheric conditions due to its polar nature and ionic conductivity, and the associated screening dynamics have been studied as a function of humidity 6,7 and temperature, [8][9][10] leading to the development of a full thermodynamic theory of the screening mechanisms. 11 However, few studies and ab initio modeling have considered the capacity of water molecules to dissociate and participate in redox chemical reactions at ferroelectric surfaces, [12][13][14][15][16] which would be expected to provide a large additional screening contribution, 17,18 in particular on highly reactive perovskite oxides. 19,20 Moreover, surface chemistry is not only important for the stabilization of ferroelectric surfaces, 21 but in fact polarization switching kinetics are intrinsically coupled to surface electrochemical phenomena.…”
Section: Introductionmentioning
confidence: 99%