387 citations · 1.4k across the 10 of their papers we have counts for
10 papers
Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels
S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +4
Using infrared spectroscopy combined with ab initio methods we study reactions of HO and CO inside the confined spaces of Zn-MOF-74 channels. Our results show that, once the wa…
Understanding and Controlling Water Stability of MOF-74
S. Zuluaga, E. M. A. Fuentes-Fernandez, K. Tan +4
Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability und…
Spin signature of nonlocal-correlation binding in metal organic frameworks
T. Thonhauser, S. Zuluaga, C. A. Arter +3
We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted…
Competitive co-adsorption of CO2 with H2O, NH3, SO2, NO, NO2, N2, O2, and CH4 in M-MOF-74 (M= Mg, Co, Ni): the role of hydrogen bonding
Kui Tan, Sebastian Zuluaga, Qihan Gong +5
The importance of co-adsorption for applications of porous materials in gas separation has motivated fundamental studies, which have initially focused on the comparison of the bind…
Structural band-gap tuning in g-CN
Sebastian Zuluaga, Li-Hong Liu, Natis Shafiq +4
g-CN is a promising material for hydrogen production from water via photo-catalysis, if we can tune its band gap to desirable levels. Using a combined experimental and ab i…
Water Reaction Mechanism in Metal Organic Frameworks with Coordinatively Unsaturated Metal Ions: MOF-74
Kui Tan, Sebastian Zuluaga, Qihan Gong +5
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et…
Study of van der Waals bonding and interactions in metal organic framework materials
Sebastian Zuluaga, Pieremanuele Canepa, Kui Tan +2
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestrati…
First principles studies of the size and shape effects on reactivity of the Se modified Ru nanoparticles
Sebastian Zuluaga, Sergey Stolbov
We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-a…
Sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride photocatalyst: insights from first principles
Sergey Stolbov, Sebastian Zuluaga
We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab i…
Factors controlling the energetics of the oxygen reduction reaction on the Pd-Co electro-catalysts: Insight from first principles
Sebastian Zuluaga, Sergey Stolbov
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen red…