Mechanism of Autocatalytic Reduction of CO over MgCO to High Value-Added Chemicals: A DFT & AIMD Study.

Calcination of MgCO is an important industrial reaction, but it causes significant and unfavorable CO production. Calcination in a reducing green hydrogen atmosphere can substantially reduce CO release and produce high value-added products such as CO or hydrocarbons, but the mechanism is still unclear. Here, the in situ transformation process of MgCO interacting with hydrogen and the specific formation mechanism of the high value-added products are thoroughly investigated based on reaction thermodynamic, ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations.

Theoretical study on electrocatalytic carbon dioxide reduction over copper with copper-based layered double hydroxides.

The conversion of CO into valuable fuels and multi-carbon chemical substances by electrical energy is an effective strategy to solve environmental problems by using renewable energy sources. In this work, the density functional theory (DFT) method is used to reveal the electrocatalytic mechanism of CO reduction reaction (CORR) over the surface of CuAl-Cl-layered double hydroxides (LDHs) with Cu monoatoms (Cu@CuAl-Cl-LDH), Cu diatoms (Cu@CuAl-Cl-LDH), orthotetrahedral Cu clusters (Td-Cu@CuAl-Cl-LDH) and planar Cu clusters (Pl-Cu@CuAl-Cl-LDH). The active sites, density of states, adsorption energy, charge density difference and free energy are calculated.

Three undescribed compounds from T-24, an endophytic fungus isolated from .

Diaporthpyran A (), diaporthester E () and diaporthester F (), three new compounds along with four known compounds (-) were isolated from the crude extract of T-24, an endophytic fungus isolated from . The planar structures of compounds - including the relative and absolute configurations were elucidated on the basis of HRMS, NMR, -based coupling constant analysis, CD, and calculated ECD analysis. In addition, compounds and were evaluated for their cytotoxic activities against four human cancer cell lines.