Pd/Ceria surface morphologies

Each of the possible surface morphologies described above may contribute differently to the catalytic activity of the system, and it is essential to identify surface morphologies that are both stable and active under the reaction conditions of interest. DFT electronic structure calculations and ab initio thermodynamics have been applied together to determine the Pd/ceria surface morphologies that are stable under typical operating conditions and that... 

Figure 4.12 Ab initio thermodynamic phase diagrams and insets depicting DFT optimized surface structures for Pd/ceria surface morphologies for (a-b) Ce02(lll), (c) CeO2(110), and (d) CeO2(100). (b) Octahedral coordination environment formed by oxygen atoms 01-06, with 07 moving away from the Pd metal center (compared to 08).

DFT-calculated methane activation energies over possible Pd/ceria surface morphologies. Pd-incorporation greatly reduces the C-H bond activation barrier only highly regular surface structures can be evaluated with DFT. 

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