DFT calculation for green chemical catalyst with hydroxyl group supported on S-terminated GaN(0001)

Physica Status Solidi (C) Current Topics in Solid State Physics

Volumn 8, Issue 5, 2011, Pages 1594-1596

  Yokoyama, Mami ^a   Murayama, Tatsunori ^a   Tsukamoto, Shiro ^b   Ishii, Akira ^a  

^a TOTTORI UNIVERSITY   (Japan)

^b ANAN NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

Author keywords

Catalysis; Density functional calculation; Gallium nitride; Palladium

Indexed keywords

DENSITY FUNCTIONAL CALCULATION; DFT CALCULATION; GREEN CHEMICALS; HYDROXYL GROUPS; NOVEL FUNCTIONS; ORGANIC SYNTHESIS; PD CATALYST;

CATALYSIS; CATALYSTS; CHEMICALS; GALLIUM NITRIDE; LOCAL DENSITY APPROXIMATION; PALLADIUM;

DENSITY FUNCTIONAL THEORY;

EID: 79955632697     PISSN: 18626351     EISSN: 16101642     Source Type: Journal    
DOI: 10.1002/pssc.201100003     Document Type: Article

References (7)

1. M. Arisawa, M. Hamada, I. Takamiya, S. Tsukamoto, Y. Arakawa, and A. Nishida, Adv. Synth. Catal. 348, 1063 (2006).
2. N. Nishiwaki, M. Shimoda, T. Konishi, and S. Tsukamoto, Appl. Phys. Express 2, 051002 (2009).
3. G. Kresse and J. Hafner, Phys. Rev. B 47, RC558(1993).
4. M. Yokoyama, A. Ishii, S. Tsukamoto, S. Shuto, and M. Arisawa, to be published.
5. G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 36, 254 (2006).
6. E. Sanville, S. D. Kenny, R. Smith, and G. Henkelman J. Comp. Chem. 28, 899 (2007).
7. W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009).