Generation of highly reactive oxygen species on metal-supported MgO(100) thin films.
作者： Zhenjun Song , Jing Fan , Yueyue Shan , Alan Man Ching Ng , Hu Xu
DOI: 10.1039/C6CP03236B
关键词:
摘要: … can only partially dissociate with oxygen coverages below 0.18 monolayer (ML) at 140 K. In … using the Vienna Ab Initio Simulation (VASP) package. The projector augmented wave (PAW…
rsc.org
sci-hub.se 
arxiv.org 参考文章(44)
G. Kresse, J. Hafner, Ab initio molecular dynamics for open-shell transition metals. Physical Review B. ,vol. 48, pp. 13115- 13118 ,(1993) , 10.1103/PHYSREVB.48.13115
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Stefano Prada, Umberto Martinez, Gianfranco Pacchioni, Work function changes induced by deposition of ultrathin dielectric films on metals: A theoretical analysis Physical Review B. ,vol. 78, pp. 235423- ,(2008) , 10.1103/PHYSREVB.78.235423
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
Y. Du, N. A. Deskins, Z. Zhang, Z. Dohnálek, M. Dupuis, I. Lyubinetsky, Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110) Physical Review Letters. ,vol. 102, pp. 096102- ,(2009) , 10.1103/PHYSREVLETT.102.096102
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Livia Giordano, Matteo Baistrocchi, Gianfranco Pacchioni, Bonding of Pd, Ag, and Au atoms on MgO(100) surfaces and MgO/Mo(100) ultra-thin films: A comparative DFT study Physical Review B. ,vol. 72, pp. 115403- ,(2005) , 10.1103/PHYSREVB.72.115403
Juta Kobayashi, Yuichiro Mori, Kuniaki Okamoto, Ryo Akiyama, Masaharu Ueno, Takehiko Kitamori, Shu Kobayashi, A Microfluidic Device for Conducting Gas-Liquid-Solid Hydrogenation Reactions Science. ,vol. 304, pp. 1305- 1308 ,(2004) , 10.1126/SCIENCE.1096956
Giovanni Barcaro, Alessandro Fortunelli, The Interaction of Coinage Metal Clusters with the MgO(100) Surface. Journal of Chemical Theory and Computation. ,vol. 1, pp. 972- 985 ,(2005) , 10.1021/CT050073E
Henrik Grönbeck, Mechanism for NO2Charging on Metal Supported MgO The Journal of Physical Chemistry B. ,vol. 110, pp. 11977- 11981 ,(2006) , 10.1021/JP0616415