Prediction of metallic nanotube reactivity for H2O activation
authors Fajin, JLC; Cordeiro, MNDS; Gomes, JRB
nationality International
journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS
keywords WATER-GAS-SHIFT; DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MOLECULAR-DYNAMICS; TRANSITION-METALS; GOLD NANOTUBES; PARTICLE-SIZE; CATALYSTS; SURFACES
abstract The reactivity of metallic nanotubes toward the catalysis of water dissociation, a key step in the water gas shift reaction (WGSR), was analyzed through density functional theory (DFT) calculations. Water dissociation was studied on surfaces of nanotubes based on copper, gold and platinum, and also on platinum doped copper and gold nanotubes. Gold and copper nanotubes present activities that are similar to those of their corresponding extended surfaces but, in the case of the Pt(5,3) nanotube, a significant improvement in the activity is found when compared with the extended surfaces. In fact, the calculations predict the water dissociation to be spontaneous on Pt(5,3) with a low activation energy barrier. The platinum doping of gold and copper nanotubes leads to contrasting effects, i.e., with a slight increase of activity found on gold and a slight decrease of activity in the case of copper. The consideration of a Bronsted-Evans-Polanyi (BEP) relationship to estimate the activation energy barriers for the O-H bond break leads to a satisfactory agreement between estimated and explicitly calculated values which suggests the validity of the BEP relationship for qualitative predictions of the activities of metal nanotubes towards the water dissociation reaction.
publisher ROYAL SOC CHEMISTRY
issn 1463-9076
isbn 1463-9084
year published 2017
volume 19
issue 29
beginning page 19188
ending page 19195
digital object identifier (doi) 10.1039/c7cp02546g
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000406334300038
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journal analysis (jcr 2017):
journal impact factor 3.906
5 year journal impact factor 4.224
category normalized journal impact factor percentile 73.037
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