To demonstrate a new paradigm of dynamical control of surface structure and reactivity, we perform density functional theory calculations of the adsorption of several molecules and atoms to the surface of ultrathin Pt(100) films supported on ferroelectric PbTiO3. We show that reorienting the polarization direction of the substrate can dramatically change the chemisorption energies of CO, O, C, ...

Temporal Analysis of Products (TAP) investigation on Natural Gas-fueled Vehicle (NGV) catalysts provides information related to the nature of reaction steps involved over noble metals and at the metal-support interface. The determination of accurate kinetic parameters for methane adsorption from single pulse experiments and subsequent investigation of sequential surface reactions from alternati...

We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions to the interaction potential provides a quantitative description of both electronic and phononic band structure. Application to the dissociation of O2 at Pd(1...

Our previous studies have shown that lactic acid bacteria (LABs) can bind and remove di-n-butyl phthalate (DBP), diethyl phthalate, dioctyl phthalate; three ubiquitous environmental contaminants. In this study, Lactobacillus acidophilus NCFM was chosen to study the DBP binding mechanism. We found three-dimensional structure of bacterial cell wall, including carbohydrates proteins, essential for...

The partial oxidation of methane to methanol has been a goal heterogeneous catalysis for many years. Recent experimental investigations have shown how AuPd nanoparticle catalysts can give good selectivity with only limited total CH4 using hydrogen peroxide as an oxidant in aqueous media. Interestingly, the use colloidal nanoparticles alone, without support material, leads efficient and possibil...

Experimental catalytic activity measurements, diffuse reflectance infrared Fourier spectroscopy, and density functional theory calculations are used to investigate the role and dynamics of surface oxygen vacancies in CO oxidation with O2 catalyzed by Au nanoparticles supported on a Y-doped TiO2 catalyst. Catalytic activity measurements show that the CO conversion is improved in a second cycle o...

The electrical and photo-electrical properties of exfoliated MoS2 were investigated in the dark and in the presence of deep ultraviolet (DUV) light under various environmental conditions (vacuum, N2 gas, air, and O2 gas). We examined the effects of environmental gases on MoS2 flakes in the dark and after DUV illumination through Raman spectroscopy and found that DUV light induced red and blue s...

Under the growing crisis of coronavirus disease 2019 pandemic, global medical system is facing predicament an acute shortage medical-grade oxygen (O2, ? 99.5% purity). Herein, generation device manufactured that relies on electrochemical technology. The performance generator (EOG) remarkably improved to a practically applicable level, achieving long-term (>200 h), stable, and quick production (...

Understanding nanodiamond functionalisation is of great importance for biological and medical applications. Here we examine the stabilities of oxygen, hydroxyl, and water functionalisation of the nanodiamonds using the self-consistent charge density functional tight-binding simulations. We find that the oxygen and hydroxyl termination are thermodynamically favourable and form strong C–O covalen...

Ab initio density functional theory (DFT) calculations of the interactions between isolated infinitely-long semiconducting zigzag (10, 0) or isolated infinitely-long metallic arm-chair (5, 5) single-walled carbon-nanotubes (SWCNTs) and single oxygenmolecules are carried out in order to determine the character of molecular-oxygen adsorption and its effect on electronic transport properties of th...