☆ 4.6 Article

Orbitals-Driven Insights on the Reactivity of Boron Oxide with Dioxygen for Methane Oxidation on Singlet and Triplet Spin States

CHEMCATCHEM (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Editorial Material Chemistry, Multidisciplinary

Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding

Felipe Fantuzzi et al.

CHEMISTRY-A EUROPEAN JOURNAL (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Transition Metal and Nitrogen Co-Doped Carbon-based Electrocatalysts for the Oxygen Reduction Reaction: From Active Site Insights to the Rational Design of Precursors and Structures

Dan Wang et al.

Summary: This article discusses the importance of developing non-precious metal catalysts to accelerate the oxygen reduction reaction, introduces the potential of transition metal and nitrogen co-doped carbon materials in addressing energy challenges, and highlights the progress in optimizing their catalytic performance and current challenges.

CHEMSUSCHEM (2021)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Pallavi Sarkar et al.

Summary: Research findings show that utilizing neutral tetrel atoms as acceptor sites in FLP can achieve the required Lewis acidity through antibonding orbitals, impacting the synchronicity of bond breaking and formation during H-2 activation. Varying the identity of the donor site can significantly affect the energetics of H-2 activation. Additionally, the study explores the potential extension of H-2 activation to catalytic hydrogenation by these FLPs.

INORGANIC CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Diverse Uses of the Reaction of Frustrated Lewis Pair (FLP) with Hydrogen

Douglas W. Stephan

Summary: This Perspective discusses the new directions and developments in FLP chemistry involving hydrogen, including new applications and approaches to FLP reductions, reductions of small molecules, and advances in heterogeneous FLP systems. Despite having its roots in main group chemistry, the concept of FLPs is being applied across disciplines.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Conversion of methane to methanol on C-doped boron nitride: A DFT study

Aykan Akca

Summary: The computational modeling of methane-to-methanol catalytic conversion on C-BNN revealed it to be a highly active catalyst for this reaction. This information could lead to new strategies for catalyst research with low cost and high catalytic activity.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Singlet Oxygen in Electrochemical Cells: A Critical Review of Literature and Theory

Adrian Schuermann et al.

Summary: Research suggests that the formation of singlet oxygen (O-1(2)) may be the root cause of poor cyclability and rapid degradation in metal/O-2 batteries. However, current experimental evidence is not yet conclusive regarding the existence of singlet oxygen, and side reactions may also play a significant role in verifying its presence.

CHEMICAL REVIEWS (2021)

添加到收藏夹

Article Chemistry, Physical

Interplay of On- and Off-Surface Processes in the B2O3-Catalyzed Oxidative Dehydrogenation of Propane: A DFT Study

Ziyi Liu et al.

Summary: Metal-free boron-based catalytic systems show promising potential in the oxidative dehydrogenation of light alkanes to olefins. Understanding the interplay between on-surface and off-surface channels is crucial for maintaining high selectivity and conversion rates in the reaction, as demonstrated in this study using density functional theory.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Metal-CO Bonding in Mononuclear Transition Metal Carbonyl Complexes

Gernot Frenking et al.

Summary: DFT calculations and various analysis approaches were used to investigate the bonding situations and trends between metals and carbonyl ligands, emphasizing the increase in polarity of M-CO bonds with decreasing electronegativity of the metals.

JACS AU (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Two-state Reactivity: Personal Recounting of Its Conception and Future Prospects

Sason Shaik

ISRAEL JOURNAL OF CHEMISTRY (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Active Site Engineering in Porous Electrocatalysts

Hui Chen et al.

ADVANCED MATERIALS (2020)

添加到收藏夹

Article Chemistry, Inorganic & Nuclear

Screening Borane Species for Dinitrogen Activation

Alvi Muhammad Rouf et al.

INORGANIC CHEMISTRY (2020)

添加到收藏夹

Editorial Material Chemistry, Multidisciplinary

Towards the catalytic activation of inert small molecules by main-group ambiphiles

Rian D. Dewhurst et al.

COMMUNICATIONS CHEMISTRY (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Direct conversion of methane to formaldehyde and CO on B2O3 catalysts

Jinshu Tian et al.

NATURE COMMUNICATIONS (2020)

添加到收藏夹

Article Multidisciplinary Sciences

The reductive coupling of dinitrogen

Marc-Andre Legare et al.

SCIENCE (2019)

添加到收藏夹

Article Chemistry, Physical

Supported Boron Oxide Catalysts for Selective and Low-Temperature Oxidative Dehydrogenation of Propane

Wen-Duo Lu et al.

ACS CATALYSIS (2019)

添加到收藏夹

Review Chemistry, Multidisciplinary

Progress in the Development of Fe-Based PGM-Free Electrocatalysts for the Oxygen Reduction Reaction

Ulises Martinez et al.

ADVANCED MATERIALS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Reaction of B-2(o-tol)(4) with CO and Isocyanides: Cleavage of the C O Triple Bond and Direct C-H Borylations

Yuhei Katsuma et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

添加到收藏夹

Article Computer Science, Interdisciplinary Applications

The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential table

M. J. van Setten et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Boron compounds tackle dinitrogen

Daniel L. J. Broere et al.

SCIENCE (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Nitrogen fixation and reduction at boron

Marc-Andre Legare et al.

SCIENCE (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Serendipity in Catalysis Research: Boron-Based Materials for Alkane Oxidative Dehydrogenation

Juan M. Venegas et al.

ACCOUNTS OF CHEMICAL RESEARCH (2018)

添加到收藏夹

Article Chemistry, Physical

Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3-I

Niveen W. Assaf et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

添加到收藏夹

Article Physics, Condensed Matter

Advanced capabilities for materials modelling with QUANTUM ESPRESSO

P. Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

添加到收藏夹

Article Chemistry, Physical

First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe-N-C catalyst

Apresio K. Fajrial et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Nature of Catalytically Active Sites in the Supported WO3/ZrO2 Solid Acid System: A Current Perspective

Wu Zhou et al.

ACS CATALYSIS (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Borylenes: An Emerging Class of Compounds

Michele Soleilhavoup et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Interplay between Theory and Experiment for Ammonia Synthesis Catalyzed by Transition Metal Complexes

Hiromasa Tanaka et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Oxygen Activation by Co(II) and a Redox Non-Innocent Ligand: Spectroscopic Characterization of a Radical-Co(II)-Superoxide Complex with Divergent Catalytic Reactivity

Amanda R. Corcos et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

添加到收藏夹

Review Multidisciplinary Sciences

The broadening reach of frustrated Lewis pair chemistry

Douglas W. Stephan

SCIENCE (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Frustrated Lewis Pair Chemistry: Development and Perspectives

Douglas W. Stephan et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

添加到收藏夹

Article Chemistry, Multidisciplinary

Frustrated Lewis Pairs

Douglas W. Stephan

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

添加到收藏夹

Article Chemistry, Physical

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

Gerald Knizia

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Carbonylation Reactions of Intramolecular Vicinal Frustrated Phosphane/Borane Lewis Pairs

Muhammad Sajid et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

The ORCA program system

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Review Chemistry, Multidisciplinary

Frustrated Lewis Pairs: Metal-free Hydrogen Activation and More

Douglas W. Stephan et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2010)

添加到收藏夹

Article Chemistry, Physical

Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

Frank Neese et al.

CHEMICAL PHYSICS (2009)

添加到收藏夹

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

添加到收藏夹

Article Physics, Multidisciplinary

Restoring the density-gradient expansion for exchange in solids and surfaces

John P. Perdew et al.

PHYSICAL REVIEW LETTERS (2008)

添加到收藏夹

Article Chemistry, Physical

Theoretical study of low-index surfaces of trigonal B2O3

Thomas Bredow et al.

SURFACE SCIENCE (2008)

添加到收藏夹

Review Chemistry, Multidisciplinary

Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: A tale of many states

Sason Shaik et al.

ACCOUNTS OF CHEMICAL RESEARCH (2007)

添加到收藏夹

Article Chemistry, Physical

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Reactivity of Frustrated Lewis pairs: Three-component reactions of phosphines, a borane, and olefins

Jenny S. J. McCahill et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

添加到收藏夹

Review Chemistry, Multidisciplinary

Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study

Frank Neese

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

添加到收藏夹

Article Chemistry, Multidisciplinary

Trigonal B2O3 with higher space-group symmetry:: Results of a reevaluation

H Effenberger et al.

MONATSHEFTE FUR CHEMIE (2001)

添加到收藏夹

Article Chemistry, Physical

Charge-transfer and non-charge-transfer processes competing in the sensitization of singlet oxygen:: Formation of O2(1Σg+), O2(1Δg), and 02(3Σg-) during oxygen quenching of triplet excited naphthalene derivativest

R Schmidt et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

添加到收藏夹

Article Chemistry, Physical

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.