Organisers

• Thomas Bligaard (SLAC National Accelerator Laboratory, Denmark)
• Jan Rossmeisl (Technical University of Denmark, Denmark)
• Stefano Fabris (CNR-IOM DEMOCRITOS and SISSA, Italy)

Supports

   CECAM

Description

During the past two decades, the need for accurate prediction reaction enthalpies and reaction barriers for chemical reactions catalyzed by the contact with metallic or oxide surfaces, with supported metal clusters or with active sites located at the inner surfaces of micro- or mesoporous materials has been one of the main factor driving the development of ever more accurate and efficient electronic structure techniques [1]. Big challenges remain, particularly concerning an improved description of strong electronic correlations, an accurate treatment of weak interactions (van der Waals forces), a satisfactory description of electron transfer processes, and an improved description of photo-absorption processes. The field is, however, at a point of maturity where electronic structure theory in a number of simple cases has been used to search for improved battery materials [2], hydrogen storage materials [3,4], catalytic materials and electro-catalytic materials [5,6], and band-gap materials [7].

References

[1] J.K. Nørskov, M. Scheffler, and H. Toulhoat: “Density functional theory in surface science and heterogeneous catalysis”, MRS Bulletin 31, 669 (2006)
[2] G. Ceder, Y.M. Chiang, D.R. Sadoway, M.K. Aydinol, Y.I. Jang, and B. Huang: “Identification of cathode materials for lithium batteries guided by first-principles calculations”, Nature 392, 694-696 (1998)
[3] J.S. Hummelshøj et al.: “Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational materials design project”, Journal of Chemical Physics 131, 014101 (2009)
[4] S.V. Alapati, J.K. Johnson, and D.S. Sholl: “Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage”, Phys. Chem. Chem. Phys. 9, 1438 (2007)
[5] F. Studt, F. Abild-Pedersen, T. Bligaard, R.Z. Sørensen, C.H. Christensen, and J.K. Nørskov: “Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene”, Science 320, 1320-1322 (2008)
[6] J.K. Nørskov, T. Bligaard, J. Rossmeisl, and C.H. Christensen: “Towards computational design of solid catalysts”, Nature Chemistry 1, 37-46 (2009)
[7] P. Piquini, P.A. Graf, and A. Zunger: “Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach”, Phys. Rev. Lett. 100, 186403 (2008)