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Trinity College Dublin

Electronic Structure of Silver Orthophosphate

Research Field: 
Chemistry
Resource Type: 
Storage
Resource Type: 
Compute
Resource Class: 
C
Lead PI: 
Prof. Graeme Watson
Abstract: 
Solar water splitting as a means to generate clean, cheap and renewable sources of energy is of immense scientific and societal importance. Recent work (Z. Yi et al., Nature Mater. 9 (2010) 559-564) has shown that the simple orthophosphate of silver (Ag3PO4) possesses a remarkable photo-oxidative capability. This study is concerned with understanding, fundamentally, the origins of this behaviour by using density functional theory (DFT), to elucidate the electronic structure of this highly promising material. Computationally demanding defect studies of this material will also be carried out to determine the stability and the nature of conductivity of the compound under various structural imperfections\n
Start Date: 
07/2011
Duration: 
12.00months

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