First-principles study of the structure of water layers on flat and stepped Pb electrodes

• Xiaohang Lin,
• Ferdinand Evers and
• Axel Groß

Beilstein J. Nanotechnol. 2016, 7, 533–543, doi:10.3762/bjnano.7.47

• at the stepped surfaces show a characteristic splitting into three modes in the O–H stretch region. Keywords: density functional theory calculations; Pb surfaces; stepped surfaces; vibrational spectrum; water structure; Introduction The interaction of water with metals is of immense technological

• × 10−6 mbar resulting in a density of water molecules of about 5 × 1014 cm−2 [17][22]. Hence we used a similar density in our calculations. The stepped surfaces (h11) can be seen as a combination of (100) terraces with (111) steps. Therefore we used motifs of the calculated water structures on these

• significant charge rearrangement upon the formation of the water layer. This confirms the general picture of water adsorption at stepped surfaces [15]: Water tends to form a flat layer that rests on the step atoms, but above the terraces it almost corresponds to a free-standing layer. The thermal stability of

The role of oxygen and water on molybdenum nanoclusters for electro catalytic ammonia production

• Jakob G. Howalt and
• Tejs Vegge

Beilstein J. Nanotechnol. 2014, 5, 111–120, doi:10.3762/bjnano.5.11

• in Supporting Information File 1, in contrast to what has previously been observed on metal surfaces, where scaling relations are applicable for OH species on close-packed and stepped surfaces for low coverages [26]. The close packed and stepped surfaces typically have less restructuring during the

Some reflections on the understanding of the oxygen reduction reaction at Pt(111)

• Ana M. Gómez-Marín,
• Ruben Rizo and
• Juan M. Feliu

Beilstein J. Nanotechnol. 2013, 4, 956–967, doi:10.3762/bjnano.4.108

• electrocatalysts for fuel-cell cathodes is only possible through a cooperative approach between theory and experiments. Keywords: hydrogen peroxide oxidation; hydrogen peroxide reduction; oxygen reduction; Pt(111); stepped surfaces; Introduction Nowadays, the oxygen reduction reaction (ORR) is arguably one of

• electrodes. However, experimental surfaces always contain defects at the atomic level. Hence, theoretical calculation results can only be compared with samples that fulfill some quality criteria, usually inferred from comparison with stepped surfaces [2][3][4][5][6][7][8][9]. Additionally, in most of the

• presentation a critical view on the main recent experimental and theoretical findings about the ORR on Pt(111) and its vicinal stepped surfaces, in both acidic and alkaline media, is taken. The central idea is to find agreement and disagreement points that could serve to improve the current knowledge about the