Metal-free boron nanosheet as “buffer electron pool” for urea and ethanol synthesis via C–N and C–C coupling

Abstract

Electrocatalytic synthesis of high value-added urea and ethanol from carbon dioxide (CO2) and nitric oxide (NO) via C−N and C−C coupling reactions is one of the most attractive approaches. Nevertheless,...

Microkinetic Modeling with Size-Dependent and Adsorbate–Adsorbate Interactions for the Direct Synthesis of H2O2 over Pd Nanoparticles

“…Density functional theory (DFT) simulations in this work were conducted for the direct synthesis of hydrogen peroxide within the framework of the generalized gradient approximation (GGA) based on Perdew–Burke–Ernzerhof (PBE) functional using the VASP code. , All initial states, transition states, and final states were computed by the DFT-D3 method, − considering the van der Waals interaction. ,, The project-augmented wave (PAW) , was carried out to describe the interaction between core electrons and valence electrons. A plane-wave basis set was expanded with a kinetic cutoff energy of 400 eV.…”

New insights into phase transition behavior and electrochemistry corrosion of three-dimensional biphenylene

“…Ultimately, constrained AIMD simulations with the ''slow-growth'' method were performed with 5.0 ps. 38 Taking the distance of solution ion to carbon membrane as the reaction coordinate, the distance was changed slowly at À0.0008 Å per frame from the initial distance of 4 Å to obtain the potential of mean force. 39 Given that the total atom number was about 150, the lateral size of the simulation cell was sufficient to avoid self-interactions, and the k points were set Paper PCCP to 1 Â 1 Â 1.…”

Electrochemical C‐N Coupling on Tri‐metallic Mo‐embedded Graphdiyne towards Efficient Urea Synthesis

“…β 12 boron nanosheet materials (β 12 -BM) has successfully achieved CÀ N coupling of NO and CO 2 to urea production. [18] The synergistic effect of the bonded FeÀ Ni pairs on N-graphene fulfills the co-adsorption and activation of CO 2 and NO 3 À , and further thermodynamically facilitates the key step of CÀ N coupling. [19] Graphdiyne (GDY) is a two-dimensional porous nanomaterials formed by carbon hybridizations of sp and sp 2 .…”

“…NO 2 À , NO 3 À and NO have also been used as N-sources for CÀ N coupling reactions. [13][14][15][16][17][18][19] These species can be transformed into *NH 2 or *NH on a catalyst surface, further coupling with *CO. The oxygen vacancies in Cu-embedded TiO 2 [16] and Teembedded Pd nanocrystals [17] can both effectively realize the electrochemical coupling of CO 2 RR and nitrite.…”