PMID- 25608276
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150521
LR  - 20150205
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 17
IP  - 7
DP  - 2015 Feb 21
TI  - Correlation of electron transport and photocatalysis of nanocrystalline clusters 
      studied by Monte-Carlo continuity random walking.
PG  - 5265-73
LID - 10.1039/c4cp04905e [doi]
AB  - In this research, Monte-Carlo Continuity Random Walking (MC-RW) model was used to 
      study the relation between electron transport and photocatalysis of 
      nano-crystalline (nc) clusters. The effects of defect energy disorder, spatial 
      disorder of material structure, electron density, and interfacial 
      transfer/recombination on the electron transport and the photocatalysis were 
      studied. Photocatalytic activity is defined as 1/tau from a statistical viewpoint 
      with tau being the electron average lifetime. Based on the MC-RW simulation, a 
      clear physical and chemical "picture" was given for the photocatalytic kinetic 
      analysis of nc-clusters. It is shown that the increase of defect energy disorder 
      and material spatial structural disorder, such as the decrease of defect trap 
      number, the increase of crystallinity, the increase of particle size, and the 
      increase of inter-particle connection, can enhance photocatalytic activity 
      through increasing electron transport ability. The increase of electron density 
      increases the electron Fermi level, which decreases the activation energy for 
      electron de-trapping from traps to extending states, and correspondingly 
      increases electron transport ability and photocatalytic activity. Reducing 
      recombination of electrons and holes can increase electron transport through the 
      increase of electron density and then increases the photocatalytic activity. In 
      addition to the electron transport, the increase of probability for electrons to 
      undergo photocatalysis can increase photocatalytic activity through the increase 
      of the electron interfacial transfer speed.
FAU - Liu, Baoshun
AU  - Liu B
AD  - State Key Laboratory of Silicate Materials for Architectures, Wuhan University of 
      Technology, Luoshi road 122, Wuhan, Hubei, P. R. China. liubaoshun@126.com 
      opluse@whut.edu.cn.
FAU - Li, Ziqiang
AU  - Li Z
FAU - Zhao, Xiujian
AU  - Zhao X
LA  - eng
PT  - Journal Article
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2015/01/22 06:00
MHDA- 2015/01/22 06:01
CRDT- 2015/01/22 06:00
PHST- 2015/01/22 06:00 [entrez]
PHST- 2015/01/22 06:00 [pubmed]
PHST- 2015/01/22 06:01 [medline]
AID - 10.1039/c4cp04905e [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2015 Feb 21;17(7):5265-73. doi: 10.1039/c4cp04905e.