Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La2Ti2O7): A Density Functional Theory study

Ma, Qingquan; Zhang, Wen; Young, Joshua

doi:10.1016/j.susc.2021.121949

Title: Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La₂Ti₂O₇): A Density Functional Theory study

Journal Article · Sat Sep 24 00:00:00 EDT 2022 · Surface Science

DOI:https://doi.org/10.1016/j.susc.2021.121949· OSTI ID:1981773

Ma, Qingquan ^[1]; Zhang, Wen ^[1]; Young, Joshua ^[1]

New Jersey Institute of Technology, Newark, NJ (United States)

Charge generation and separation are two key processes for semiconductor photocatalysis. Here, we use Pt as a single atom catalyst to systematically examine the facet-dependent electronic band structure and light absorption of the layered perovskite-type wide-gap semiconductor, lanthanum titanium oxide (La₂Ti₂O₇, LTO) by means of density functional theory simulations. In this study, it is found that single Pt atom doping of different LTO surfaces (here, (100), (101) and (001)) can not only create states in the bandgap that would promote the formation of recombination centers, but also shift the optical absorption edge to the visible region. Interestingly, the Pt doping forms a heterojunction, with the valence band maximum consisting of Pt states and the conduction band minimum consisting of LTO states, respectively. To study the facet dependent surface activity, acetic acid (CH₃COOH) was used as a model molecule to investigate the adsorption and charge transfer on the (101), (100) and (001) Pt-LTO surface facets. The results show that the (101) facet could enable stronger adsorption of CH₃COOH by promoting more electron transfer during the interfacial interaction. Our theoretical findings aim to promote the design and optimization of the single atom catalysts (SACs) for photocatalytic applications and other broad catalysis systems.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; ACI-1053575; 1756444

OSTI ID:: 1981773

Journal Information:: Surface Science, Vol. 715; ISSN 0039-6028

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
single atom catalysis (SAC)
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Title: Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La2Ti2O7): A Density Functional Theory study

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Title: Effect of single atom Platinum (Pt) doping and facet dependent on the electronic structure and light absorption of Lanthanum Titanium Oxide (La₂Ti₂O₇): A Density Functional Theory study