CLL727 Assignment #1 Submission Due date January 29, 2019

1. Using any computational method evaluate the Thermodynamic equilibrium composition for the
steam reforming of methanol, assuming contribution of water gas shift reaction, and CO2 hydrogenation
reaction for methane formation. Plot conversion and selectivity of hydrogen as a function of
temperature.

2. The adsorption of CO on activated carbon was followed experimentally at 0ºC. At the given pressures,
the following quantities of adsorbed gas were measured (corrected to a standard pressure of 1 bar):

P mbar 133 267 400 533 667 800 933

V cm3 10.3 19.2 27.3 34.0 40.1 45 49

Determine whether the measurements conform to the Langmuir isotherm and calculate

a) the constant KA and

b) the volume corresponding to complete coverage.

3. In carrying out heterogeneously catalyzed reactions, a distinction is made between microkinetics and
macrokinetics. Which steps have to be taken into account in the case of microkinetics? How Density
functional calculations are helpful in identifying a catalyst material for the reaction.

4. A methanation reaction was investigated on a commercial supported catalyst 0.5 % Rh/Al2O3:

CO + 3 H2 -------- CH4 + H2O

The degree of dispersion D of the the catalyst was found to be 42 % by means of chemisorption
measurements with H2. At 10 bar and 300ºC a catalyst turnover number of 0.16 s-1 was determined for
methane. Calculate the rate of formation of methane rCH4 in mol s-1g(cat.)-1 (metal + support).

5. Explain the principle of Sabatier for relating turn over frequency with binding energy over different
metals. What is compensation effect.