Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C–H bond activation

A Methylthio‐Functionalized‐MOF Photocatalyst with High Performance for Visible‐Light‐Driven H2 Evolution

“…[13] The lowered band gap bring absorption to the visible region, [9,12] and lead to the enhanced photocatalytic performance of x%-MIL-125(SCH 3 ) 2 .H owever,w hen methanol (20 %, v/v), EDTA( 0.01m)a nd aniline (0.01m)w ere used as sacrificial electron donors,Pt/20 %-MIL-125-(SCH 3 ) 2 exhibited no promotion for H 2 evolution, while when Vitamin C( 0.3 mm)o r TEA (0.01m)were used as sacrificial reagents under the same conditions,amuch lower photocatalytic performance (66.7 mmol g À1 h À1 ,1 24.3 mmol g À1 h À1 ,F igure S8) was observed. Pt/20 %-MIL-125-(SCH 3 ) 2 was also decomposed/ degraded when TEA was used as the sacrificial agent, just as was observed when TEOAwas used as the sacrificial reagent after two hours of photocatalytic reaction, which suggests the low stability of x%-MIL-125-(SCH 3 ) 2 under basic conditions.…”

“…García and co-workers also demonstrated the amino-functionalized UiO-66-NH 2 (a MOF derived from Zr-oxo cluster and 2aminoterephthalate linker) produced am uch bathochromic shift in the optical spectrum as compared to its analogous UiO-66 (containing terephthalate linker). [12] Inspired by this fact, people also chose other substituent groups,s uch as -Br, -OH, -SH and -NO 2 ,totune the organic linker with the aim to achieve the visible-light-driven photocatalysts based on MOFs. [13] However,t he -NH 2 is the most efficient functional group used to date.…”

“…[13] However,t he -NH 2 is the most efficient functional group used to date. [9][10][11][12][13] With the aim of exploring new visible-light-promoted photocatalysts with higher catalytic H 2 production, we report the investigation of the photocatalytic properties of hybrid materials derived from MIL-125 by using the methylthio group as an ew type of functional group on the terephthalic acid linker (abbreviated as H 2 BDC-(SCH 3 ) 2 ;Scheme 1). The methylthio group (-SCH 3 )i se xpected to donate the S3p electrons to the aromatic linking unit, acting as auxochromic and bathochromic substitute on aromatic ring to extend the absorption band to visible-light region.…”

Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas

“…These experimental atomization energies present errors around 1%, with a maximum of 1.78% for Si, 1.28% for Al, and 1.57% for Be. In a recent paper, da Silva and Custodio [60] suggested the possibility for improving the calculated enthalpies of formation with respect to accurate experimental data by scaling these atomization energies. This procedure, along with the G3X method and pseudopotential, provided results as accurate as the combination of the G4 theory with pseudopotential.…”

Organic–Inorganic Hybrid Metal Phosphonates as Recyclable Heterogeneous Catalysts

“…[1] Aw ide spectrum of porous nanomaterials can be synthesized by using suitable organic or inorganic building blocks. [2][3][4][5][6] Then ature of the organic fragments presenti nt hose molecular building blocks and their dimensionality play as ignificant role in tuning the pore size, Brunauer-Emmett-Teller (BET) surface area, and, thus, the long and short range periodicity in the resulting functionalized materials. [7] Among the materials possessingn anoscale porosity, organic-inorganic hybrid frameworks have been studied intensively because of their wide potential applications in adsorption, gas storage/separation, sensing, catalysis, optoelectronics, energy storage, and so on.…”