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The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the…
Graphene/hBN heterostructures can be considered as one of the basic building blocks for the next-generation optoelectronics mostly owing to the record-high electron mobilities. However, currently, the studies of the intrinsic optical…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…
The interaction between gaseous uranium dicarbide and graphite is significant for the safety control and design of Gen-IV nuclear energy system. In this article, the interaction mechanism has been studied using a simplified model of…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The study of the interaction between graphene oxide and arsenic is of great relevance towards the development of adsorbent materials and as a way to understand how these two materials interact in the environment. In this work we show that…
In cold astrophysical environments, some molecules are observed in the gas phase whereas they should have been depleted, frozen on dust grains. In order to solve this problem, astrochemists have proposed that a fraction of molecules…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
We report significant changes of optical conductivity in single layer graphene induced by mild oxygen plasma exposure, and explore the interplay between carrier doping, disorder, and many-body interactions from their signatures in the…
Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
We study the bonding and diffusion of Au in graphene vacancies using density-functional theory. Energetics show that Au adsorbs preferably to double vacancies, steadily in-plane with graphene. All diffusion barriers for the complex of Au in…
Using density functional theory calculations, we show that the binding strength of a graphene monolayer on Pd(111) can vary between physisorption and chemisorption depending on its orientation. By studying the interfacial charge transfer,…
We present the results of ab initio calculations describing the adsorption of certain small organic molecules on clean and oxidized Al(111) surfaces as well as on the alpha-Al2O3(0001) surface. Our results show that adsorption of benzene on…