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Origin of photocata...
Origin of photocatalytic activity enhancement in Pd/Pt-deposited anatase N-TiO2 – experimental insights and DFT study of the (001) surface
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- Batalovic, K. (author)
- Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia.;Ctr Excellence Hydrogen & Renewable Energy CONVIN, POB 522, Belgrade 11001, Serbia.
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- Radakovic, J. (author)
- Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia.;Ctr Excellence Hydrogen & Renewable Energy CONVIN, POB 522, Belgrade 11001, Serbia.
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- Bundaleski, N. (author)
- Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia.;Nova Univ Lisbon, Sch Sci & Technol, Ctr Phys & Technol Res, P-2829516 Caparica, Portugal.
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- Rakocevic, Z. (author)
- Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia.
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- Pasti, I (author)
- Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.
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- Skorodumova, Natalia V. (author)
- KTH,Uppsala universitet,Materialteori,Strukturer,Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, 751 20, Sweden
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- Rangel, C. M. (author)
- Natl Lab Energy & Geol, LNEG, Paco do Lumiar 22, P-1649038 Lisbon, Portugal.
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Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia;Ctr Excellence Hydrogen & Renewable Energy CONVIN, POB 522, Belgrade 11001, Serbia. Univ Belgrade, Natl Inst Republ Serbia, VINCA Inst Nucl Sci, Belgrade, Serbia.;Nova Univ Lisbon, Sch Sci & Technol, Ctr Phys & Technol Res, P-2829516 Caparica, Portugal. (creator_code:org_t)
- 2020
- 2020
- English.
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In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 22:33, s. 18536-18547
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Abstract
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- In pursuit of the ideal photocatalyst, cheap and stable semiconductor TiO(2)is considered to be a good choice if one is able to reduce its band gap and decrease the recombination rate of charge carriers. The approach that offers such improvements for energy conversion applications is the modification of TiO(2)with nitrogen and noble metals. However, the origin of these improvements and possibilities for further design of single-atom catalysts are not always straightforward. To shed light on the atomic-scale picture, we modeled the nitrogen-doped (001) anatase TiO(2)surface as a support for palladium and platinum single-atom deposition. The thermodynamics of various synthesis routes for Pd/Pt deposition and nitrogen doping is considered based on density functional theory (DFT)-calculated energies, highlighting the effect of nitrogen doping on metal dimer formation and metal-support interaction. XPS analysis of the valence band of the modified TiO(2)nanocrystals, and the calculated charge transfer and electronic structure of single-atom catalysts supported on the (001) anatase TiO(2)surface provide an insight into modifications occurring in the valence zone of TiO(2)due to nitrogen doping and Pd/Pt deposition at the surface. DFT results also show that substitutional nitrogen doping significantly increases metal-support interaction, while interstitial nitrogen doping promotes only Pt-support interaction.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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