ACE43101 Intro to Catalysis School of Energy & ChE

Fall 2022 UNIST

PROBLEM SET #3
(Due October 13)

1. Show that kinetic energy of a three dimensional gas of N free electrons at 0 K is

where EF is the Fermi energy.

2. What will be the average speed of an electron in conduction band of metal with an electron
density of 1023/cm3 assuming free electron density of state?

3. (a) Compute the lowest three energy levels (in eV) for an electron in square wells of
width 2Å and 10Å, and both with infinite depth.
(b) Discuss the energy difference between two wells in terms of the uncertainty principle.

4. Consider development of the band structure of a transition metal.

(a) Why do s electrons form a broad band, while d-electrons
give rise to relatively narrow bands? What do you expect for
bands formed from f electrons?
(b) Why are the d-band bands of metals on the right of the
periodic table narrower than those on the left? Why do d-bands
broaden on going down the periodic table through transition
metals?
(c) Why is the d-band of a metal narrower at the surface than in
the interior?
(d) Why transition metal with approximately half-filled d-
bands have the highest melting points? How does the melting
point change on going down a column in the periodic table?
(e) Why does CO bind strongly on metals such as Ni, Pd, and
Pt, but not on Cu, Ag, and Au?

5. Consider the calculated total and partial density of states (DOS) of a layered perovskite
PbBi2Nb2O9, which has recently been proposed to be a visible light responsive photocatalyst.
(1) Which orbitals (of elements) are main contributors of conduction and valence bands
of this material?
(2) Conduction band due to Nb 4d contribution is divided into two parts at 2.5-4.5 eV
and at 6-9 eV. What is the origin of this splitting?
(3) It was observed that only Pb-containing niobates absorbed visible light, while other
niobates absorbed only UV light. Based on the band structure, rationalize how this
oxide material could have a small band gap energy that could absorb visible light.

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