ACE43101 Introduction to EChE, UNIST

Catalysis Fall 2022

PROBLEM SET #2
(Due October 4)

1.For bcc and hcp crystals with a lattice parameter a, calculate the followings (you have to
show the procedure of your work):
(1) The nearest neighbor distance
(2) The second nearest neighbor distance
(3) The maximum proportion of space filled by hard spheres
(4) Show that the c/a ratio for an ideal hcp structure is (8/3)1/2 = 1.633.

2.Show that the largest sphere that can fit into an octahedral hole in a close-packed lattice has
a radius equal to = 0.414 times that of the spheres composing the lattice. (Hint:
Consider the four circles obtained by cutting a plane through the hole and the surrounding
square of spheres. See the drawing in Handout.)

3. Nickel is a fcc metal with a (cubic) lattice parameter of a=0.352 nm.

(1) Draw the atomic arrangement of (100), (110), and (111) surfaces. Indicate the primitive
unit cells for each surface.
(2) What are the coordination numbers of the outmost surface atoms?
(3) Calculate the number density (number of surface atoms per cm2) for each surface.
(4) When the particle size of Ni metal increases from 1 nm to 10 nm, the turnover rates of
cyclohexane dehydrogenation increase monotonously. What can you state about the nature of
the active sites and the structure sensitivity of the reaction?

4. For the following results of ethane hydrogenolysis and cyclohexane dehydrogenation of copper-
nickel alloys reported by Sinfelt et al. [J. Catal., 24, 283 (1972)], discuss the followings:
(a) Why the effects are different for two reactions?
(b) In the results for cyclohexane dehydrogenation, find evidence for geometric and
electronic effects are operating. Which of the two effects is more important?

1
 Activities of copper-nickel alloy catalysts for the hydrogenolysis of ethane to methane and the
dehydrogenation of cyclohexane to benzene. The activities refer to reaction rates at 316 ℃. Ethane
hydrogenolysis activities were obtained at ethane and hydrogen pressures of 0.030 and 0.20 atm.,
respectively. Cyclohexane dehydrogenation activities were obtained at cyclohexane and hydrogen
pressures of 0.17 and 0.83 atm, respectively.

5. The figure shows the FCC (511) surface. How many atoms are included in the defined unit
cell?

6. In the ideal perovskite structure (ABO3), derive the relationship among radii of A, B, and O
ions.