Related papers: Boron Clusters for Metal-Free Water Splitting
Rare-earth (RE) containing alkali aluminoborosilicate glasses find increasingly broad technological applications, with their further development only impeded by yet-poor understanding of coordination environment and structural role of RE…
Motivated by our previous work on bulk NbOX2 , where we have reported its high 1dielectric polarisation and finite piezoelectric response, this work extends to its 2D homo bilayer system to explore its potential for photocatalytic water…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H$_2$O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
The search for highly efficient and low-cost catalysts based on earth abundant elements is one of the main driving forces in organic and inorganic chemistry. Current strategies for the heterogeneous catalyst design focus on increasing the…
Boron carbide: A traditional ceramic material shows unique properties when explored in nano-range. Specially designed boron based nanocomposite has been synthesized by reflux method. The addition of SnO2 in base matrix increase the defect…
Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…
Photosynthetic water oxidation is a fundamental process that sustains the biosphere. A Mn$_{4}$Ca cluster embedded in the photosystem II protein environment is responsible for the production of atmospheric oxygen. Here, time-resolved x-ray…
Thiolate-protected gold nanoclusters represent atomically well-defined active centers for catalysis with resolved crystal structures, enabling the creation of a homogeneous and defined surface. The correlation of characterization via FT-IR…
To reach a long term viable green hydrogen economy, rational design of active oxygen evolution reaction (OER) catalysts is critical. An important hurdle in this reaction originates from the fact that the reactants are singlet molecules,…
We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant. Each selective oxidation cycle involves four general steps:…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
By deintercalation of Na+ followed by inserting bilayers of water molecules into the host lattice, the layered cobalt oxide of gamma-Na0.7CoO2 undergoes a topotactic transformation to a layered cobalt oxyhydrate of Na0.35(H2O)1.3CoO2-delta…
We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy…
Exploring and developing low-cost, high-performance, and stable catalysts for the oxygen reduction reaction (ORR) is of great importance, though progress is ongoing. In this work, a simple evaporation-pyrolysis method is employed to…
A new model for the intermediate compound of the hydrogen evolution reaction (HER) is proposed, for the electrochemical reduction of hydrogen in the presence of bisulfate on platinum(111). The formation of this compound, a regular 2…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
Compared with the deuterium tritium (DT) fusion, the environmentally clean fusion of protons with 11B is extremely difficult. When instead of nanosecond laser pulses for thermal-ablating driven ignition, picosecond pulses are used, a…
Since the current transportation sector is the largest consumer of oil, and subsequently responsible for major air pollutants, it is inevitable to use alternative renewable sources of energies for vehicular applications. The hydrogen energy…