Phys. Rev. Lett. 89, 075506 (2002) [4 pages]The Role of the Nanoscale in Surface Reactions: CO2 on CdSeReceived 30 January 2002; published 30 July 2002 Cd-rich CdSe nanocrystals below a critical size, under illumination, catalyze CO2 fixation, but bulk CdSe surfaces do not. We report first-principles calculations in which we determine the roles of faceting, deviations from stoichiometry, photoexcitation, and electron confinement, and the specific physics of the nanoscale. We further establish that catalysis does not occur at the nanocrystal surface; instead, neutral molecules adsorb, desorb negatively charged, and react elsewhere. Finally, we predict that n-type doped CdSe nanocrystals would be effective catalysts without photoexcitation. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.075506
DOI:
10.1103/PhysRevLett.89.075506
PACS:
61.46.+w, 73.22.–f, 82.65.+r
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