TY - JOUR
T1 - Influences of MgO(001) and TiO2(101) supports on the structures and properties of au nanoclusters
AU - Gao, Jinhua
AU - Ren, Yuehong
AU - Han, Qingzhen
AU - Wen, Hao
AU - Jiang, Zhaotan
N1 - Publisher Copyright:
© 2019 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/1
Y1 - 2020/1
N2 - Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Aun) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the structures and properties of Aun adsorbed on the MgO(001) and TiO2(101) surfaces were investigated by density functional theory. The results showed that the catalytic properties of Aun will be enhanced when Aun is adsorbed on certain supports. Because the difference of the outer electronic structure of metals in supports, the direction of the charge transfer was different, thus inducing the different charge distribution on Aun. When Aun was adsorbed on MgO(001) [TiO2(101)] surface, Aun will have negative [positive] charges and thus higher catalytic activity in oxidation [reduction] reaction. The variation of surface charges caused by the support makes Aun possess different catalytic activity in different systems. Moreover, the electronic structure of the support will make an obvious influence on the s and d density of states of Aun, which should be the intrinsic reason that induces the variations of its structure and properties. These results should be an important theoretical reference for designing Aun as the photocatalyst applied to the different oxidation and reduction reactions.
AB - Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Aun) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the structures and properties of Aun adsorbed on the MgO(001) and TiO2(101) surfaces were investigated by density functional theory. The results showed that the catalytic properties of Aun will be enhanced when Aun is adsorbed on certain supports. Because the difference of the outer electronic structure of metals in supports, the direction of the charge transfer was different, thus inducing the different charge distribution on Aun. When Aun was adsorbed on MgO(001) [TiO2(101)] surface, Aun will have negative [positive] charges and thus higher catalytic activity in oxidation [reduction] reaction. The variation of surface charges caused by the support makes Aun possess different catalytic activity in different systems. Moreover, the electronic structure of the support will make an obvious influence on the s and d density of states of Aun, which should be the intrinsic reason that induces the variations of its structure and properties. These results should be an important theoretical reference for designing Aun as the photocatalyst applied to the different oxidation and reduction reactions.
KW - Adsorption
KW - Au nanoclusters
KW - Binding energy
KW - Catalytic activity
KW - Electronic structure
UR - http://www.scopus.com/inward/record.url?scp=85077199478&partnerID=8YFLogxK
U2 - 10.3390/catal10010016
DO - 10.3390/catal10010016
M3 - Article
AN - SCOPUS:85077199478
SN - 2073-4344
VL - 10
JO - Catalysts
JF - Catalysts
IS - 1
M1 - 16
ER -