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
Dr. Wen Zhang’s group in New Jersey Institute of Technology reported a density functional theory study on structural and electronic properties of the different faceted La2Ti2O7 surfaces before and after deposition of single-atom Pt dopants. SACs hold a compelling potential in heterogeneous catalysis because of improved atom utilization efficiency, higher reactivity, and improved selectivity for a range of catalytic reactions.
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. 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 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.
Paper Link: https://www.sciencedirect.com/science/article/pii/S0039602821001539
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Wen Zhang, Ph.D., P.E., BCEE
Principal Investigator
Professor
Phone: (973) 596-5520
Fax: (973) 596-5790
Email: wen.zhang@njit.edu
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