University of Puerto Rico, Río Piedras

About: University of Puerto Rico, Río Piedras is a education organization based out in San Juan, Puerto Rico, United States. It is known for research contribution in the topics: Population & Raman spectroscopy. The organization has 2767 authors who have published 3393 publications receiving 95698 citations.

Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions

Abstract: The typical two-dimensional (2D) semiconductors MoS2, MoSe2, WS2, WSe2 and black phosphorus have garnered tremendous interest for their unique electronic, optical, and chemical properties. However, all 2D semiconductors reported thus far feature band gaps that are smaller than 2.0 eV, which has greatly restricted their applications, especially in optoelectronic devices with photoresponse in the blue and UV range. Novel 2D mono-elemental semiconductors, namely monolayered arsenene and antimonene, with wide band gaps and high stability were now developed based on first-principles calculations. Interestingly, although As and Sb are typically semimetals in the bulk, they are transformed into indirect semiconductors with band gaps of 2.49 and 2.28 eV when thinned to one atomic layer. Significantly, under small biaxial strain, these materials were transformed from indirect into direct band-gap semiconductors. Such dramatic changes in the electronic structure could pave the way for transistors with high on/off ratios, optoelectronic devices working under blue or UV light, and mechanical sensors based on new 2D crystals.

Liquid-Infused Nanostructured Surfaces with Extreme Anti-Ice and Anti-Frost Performance

Abstract: Ice-repellent coatings can have significant impact on global energy savings and improving safety in many infrastructures, transportation, and cooling systems. Recent efforts for developing ice-phobic surfaces have been mostly devoted to utilizing lotus-leaf-inspired superhydrophobic surfaces, yet these surfaces fail in high-humidity conditions due to water condensation and frost formation and even lead to increased ice adhesion due to a large surface area. We report a radically different type of ice-repellent material based on slippery, liquid-infused porous surfaces (SLIPS), where a stable, ultrasmooth, low-hysteresis lubricant overlayer is maintained by infusing a water-immiscible liquid into a nanostructured surface chemically functionalized to have a high affinity to the infiltrated liquid and lock it in place. We develop a direct fabrication method of SLIPS on industrially relevant metals, particularly aluminum, one of the most widely used lightweight structural materials. We demonstrate that SLIPS-c...

Compact contracted basis sets for third-row atoms: Ga-Kr

Abstract: The (14s11p5d) primitives basis set of Dunning for the third-row main group atoms Ga-Kr has been contracted (6s4p1d). The core functions have been relatively highly contracted while those which represent the valence region have been left uncontracted to maintain flexibility. Calculations with the (6s4p1d) contraction are reported for a variety of molecules involving third-row atoms. This basis set is found to satisfactorily reproduce experimental properties such as geometric configurations, dipole moments, and vibrational frequencies for a range of molecules. Comparisons are made with the performance of the uncontracted basis set. Polarization functions for the contracted basis set are reported and performance of the basis set with and without polarization functions is examined. A relaxation of the (6s4p1d) contraction to (9s6p2d) for higher level energy calculations is also presented.

Defect-rich and ultrathin N doped carbon nanosheets as advanced trifunctional metal-free electrocatalysts for the ORR, OER and HER

Abstract: Rational design and facile preparation of non-noble trifunctional electrocatalysts with high performance, low cost and strong durability for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) are highly demanded, but remain as a big challenge. Herein, we report a spontaneous gas-foaming method to prepare nitrogen doped ultrathin carbon nanosheets (NCNs) by simply pyrolysing a mixture of citric acid and NH4Cl. Under the optimized pyrolysis temperature (carbonized at 1000 °C) and mass ratio of precursors (1 : 1), the synthesized NCN-1000-5 sample possesses an ultrathin sheet structure, an ultrahigh specific surface area (1793 m2 g−1), and rich edge defects, and exhibits low overpotential and robust stability for the ORR, OER and HER. By means of density functional theory (DFT) computations, we revealed that the intrinsic active sites for the ORR, OER and HER are the carbon atoms located at the armchair edge and adjacent to the graphitic N dopants. When practically used as a catalyst in rechargeable Zn–air batteries, a high energy density (806 W h kg−1), a low charge/discharge voltage gap (0.77 V) and an ultralong cycle life (over 330 h) were obtained at 10 mA cm−2 for NCN-1000-5. This work not only presents a versatile strategy to develop advanced carbon materials with ultrahigh specific surface area and abundant edge defects, but also provides useful guidance for designing and developing multifunctional metal-free catalysts for various energy-related electrocatalytic reactions.

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

Abstract: The production of ammonia (NH3) from molecular dinitrogen (N2) under mild conditions is one of the most attractive and challenging processes in chemistry. Here by means of density functional theory (DFT) computations, we systematically investigated the potential of single transition metal atoms (Sc to Zn, Mo, Ru, Rh, Pd, and Ag) supported on the experimentally available defective boron nitride (TM–BN) monolayer with a boron monovacancy as a N2 fixation electrocatalyst. Our computations revealed that the single Mo atom supported by a defective BN nanosheet exhibits the highest catalytic activity for N2 fixation at room temperature through an enzymatic mechanism with a quite low overpotential of 0.19 V. The high spin-polarization, selective stabilization of N2H* species, or destabilizing NH2* species are responsible for the high activity of the Mo-embedded BN nanosheet for N2 fixation. This finding opens a new avenue of NH3 production by single-atom electrocatalysts under ambient conditions.