Keywords

ChemisorptionPerturbation theory (quantum mechanics)Local-density approximationAb initioChemistryDensity functional theoryYield (engineering)Ab initio quantum chemistry methodsAtomic physicsThermodynamicsComputational chemistryPhysical chemistryPhysicsAdsorptionQuantum mechanicsMolecule

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Multidimensional Potential Energy Surface for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Dissociation over Cu(111)

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We present ab initio density functional calculations within the generalized gradient approximation for ${\mathrm{H}}_{2}$ dissociating over Cu(111). The minimum barrier for diss...

1994 Physical Review Letters 348 citations

Publication Info

Year
1994
Type
article
Volume
230
Issue
6
Pages
501-506
Citations
159
Access
Closed

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P. Hu, David A. King, S. Crampin et al. (1994). Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110}. Chemical Physics Letters , 230 (6) , 501-506. https://doi.org/10.1016/0009-2614(94)01184-2

Identifiers

DOI
10.1016/0009-2614(94)01184-2