Publications by Berend Smit | EPFL Graph Search

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Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a materi ...

In this work we present the in silico design of metal-organic frameworks (MOFs) exhibiting 1-dimensional rod topologies. We introduce an algorithm for construction of this family of MOF topologies, and illustrate its application for enumerating MOF-74-type ...

We report the use of two earth abundant molybdenum sulfide-based cocatalysts, Mo(3)S(13)(2-)clusters and 1T-MoS2 nanoparticles (NPs), in combination with the visible-light active metal-organic framework (MOF) MIL-125-NH2 for the photocatalytic generation o ...

Metal-organic frameworks with high stability have been pursued for many years due to the sustainability requirement for practical applications. However, researchers have had great difficulty synthesizing chemically ultra-stable, highly porous metal-organic ...

A significant part of the cost for carbon capture and storage ( CCS) is related to the compression of captured CO2 to its supercritical state, at 150 bar and typically 99% purity. These stringent conditions may however not always be necessary for specific ...

Metal-organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a comp ...

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. Monte Carlo simulations are used to calculate enthalpy and entropy ...

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as adsorbents for CO2 capture of industrial plant emissions. To aid in the design and optimization of these materials for CO2 capture at ...

High internal surface areas, an asset that is highly sought after in material design, has brought metal-organic frameworks (MOFs) to the forefront of materials research. In fact, a major focus in the field is on creating innovative ways to maximize MOF sur ...

Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...

The influence of metal-organic frameworks (MOFs) as additives is herein described for the reaction of n-alkyl aldehydes in the presence of methylvinylketone and triphenylphosphine. In the absence of a MOF, the expected Morita-Baylis-Hillman product, a beta ...

We combined nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulation to study xylene behavior in MOF-5, probing the effects of adsorbate geometry in a weakly interacting model isotropic metal organic framework (MOF) system. We employed NMR d ...

Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

Biologically derived metal-organic frameworks (bio-MOFs) are of great importance as they can be used as models for bio-mimicking and in catalysis, allowing us to gain insights into how large biological molecules function. Through rational design, here we r ...

Applications of atmospheric pressure plasma jets (APPJs) present challenging feedback control problems due to the complexity of the plasma-substrate interactions. The plasma treatment of complex substrates is particularly sensitive to changes in the physic ...

Carbon Capture and Storage ( CCS) is the only available technology that allows us to significantly reduce our CO2 emissions while keeping up with the ever-increasing global energy demand. Research in CCS focuses on reducing the costs of carbon capture and ...

Green plant Photosystem II (PSII) and light-harvesting complex II (LHCLI) in the stacked grana regions of thylakoid membranes can self-organize into various PSII LHCII supercomplexes With crystalline Of fluid-like supramolecular structures to adjust themse ...

We present the in silico design of a MOF-74 analogue, hereon known as M-2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M-2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphati ...

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we n ...

Berend Smit

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A data-driven perspective on the colours of metal-organic frameworks

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks

Cutting the cost of carbon capture: a case for carbon capture and utilization

In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

Evaluating different classes of porous materials for carbon capture

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

Carbon Capture and Storage: introductory lecture

PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

The materials genome in action: identifying the performance limits for methane storage