DFT studies of hydrocarbon combustion on metal surfaces.

ABSTRACT: Catalytic combustion of hydrocarbons is an important technology to produce energy. Compared to conventional flame combustion, the catalyst enables this process to operate at lower temperatures; hence, reducing the energy required for efficient combustion. The reaction and activation energies of direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces were investigated using density functional theory (DFT). The data obtained for the Ag, Au, Al, Cu, Rh, Pt, and Pd surfaces were used to investigate the validity of the Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) relations for this reaction on these surfaces. These relations were found to be valid (R2 = 0.94 for the BEP correlation and R2 = 1.0 for the TSS correlation) and were therefore used to estimate

SUBMITTER: Arya M 

PROVIDER: S-EPMC5797216 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature