Mohamed Taha

Lect. 12|Photocatalysis - IV mtaha978@yahoo.com

Theoretical Predictions of the Position of Band Edges
Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

The conduction band (ECB) and valence band (EVB) edge positions can be calculated according to
the empirical equations:
  where Ee is the energy of free electron on the hydrogen scale
(4.44 ± 0.02 eV), Eg is the bandgap energy. χ is the Mulliken's
electronegativity of the semiconductor.
EVB = ECB + Eg
The Mulliken's electronegativity (χ atom) of a neutral atom, is defined as the arithmetic mean of
the atomic electron affinity and the first ionization energy:
 

Af for the atomic electron affinity (absolute value, eV) and I1 is the first ionization potential (eV).
Both values are usually tabulated in kj/mol, and they should be converted to eV. (1 eV = 96.48 kJ/mol)

  where N is the total number of atoms in the compound.

The superscripts r, s, p, q, …. refer to the number of the
atoms 1,2,3,4,……, so that r+s+p+q+…..= N 2
Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

First Ionization Energies of the Elements

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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Electron Affinities (in kJ/mol) of the Elements

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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculation for TiO2 (anatase, Eg = 3.2 eV)

   

 
 

 
EVB = ECB + Eg
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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculation for TiO2 (Anatase, Eg = 3.2 eV)

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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculation for TiO2 (Anatase, Eg = 3.2 eV)

TiO2
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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculate the position of band edges of the following semiconductors:
Sr5Ta4O15 (Eg = 4.5 eV),Sr2Ta2O7 (Eg = 4.5 eV), and SrTa4O11(Eg = 4.0 eV)?
Sun et al. Construction of strontium tantalate homosemiconductor composite photocatalysts with a tunable type II
junction structure for overall water splitting. Catal. Sci. Technol., 2018, 8, 3025.

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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculate the position of band edges of the following semiconductors:
Sr5Ta4O15 (Eg = 4.5 eV),Sr2Ta2O7 (Eg = 4.5 eV), and SrTa4O11(Eg = 4.0 eV)?
Sun et al. Construction of strontium tantalate homosemiconductor composite photocatalysts with a tunable type II
junction structure for overall water splitting. Catal. Sci. Technol., 2018, 8, 3025.

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Nanomaterials for catalysis

▓ Theoretical Predictions of the Position of Band Edges

Calculate the position of band edges of the following semiconductors:
Sr5Ta4O15 (Eg = 4.5 eV),Sr2Ta2O7 (Eg = 4.5 eV), and SrTa4O11(Eg = 4.0 eV)?

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