Formic Acid: A Hydrogen-Bonding Cocatalyst for Formate Decomposition
Reads0
Chats0
TLDR
In this article, most mechanistic studies regarding the role of hydrogen bonding in catalytic reactions are focused on hydrogen bonding and its role in orienting intermediates, stabilizing transition states, and opening reaction pathways.Abstract:
Hydrogen bonding accelerates many catalytic reactions by orienting intermediates, stabilizing transition states, and even opening reaction pathways. However, most mechanistic studies regarding the ...read more
Citations
More filters
Journal ArticleDOI
No Annealing Synthesis of Ordered Intermetallic PdCu Nanocatalysts for Boosting Formic Acid Oxidation
Journal ArticleDOI
Role of Hydrogen-bonded Bimolecular Formic Acid–Formate Complexes for Formic Acid Decomposition on Copper: A Combined First-Principles and Microkinetic Modeling Study
TL;DR: In this article, it was shown that hydrogen bonding interactions alter the nanoscale reaction mechanisms of many chemistries, yet it remains unclear how they affect heterogeneously catalyzed decomposition of formic acid.
No Annealing Synthesis of Ordered Intermetallic PdCu Nanocatalysts for Boosting Formic Acid Oxidation
Journal ArticleDOI
Fe, Cu-coordinated ZIF-derived bimetal encapsulated N‑doped carbon nanotube for efficient remediation of various aqueous pollutants
TL;DR: In this article, Fe, Cu-coordinated ZIF-derived bimetal encapsulated N-doped carbon nanotubes (Fe-Cu@N-C) were developed and employed as novel bifunctional catalysts for organic oxidation and CrVI reduction.
Journal ArticleDOI
Selective synthesis of γ-valerolactone from levulinic and formic acid over ZnAl mixed oxide
Meriem N.E.H. Belguendouz,Meriem N.E.H. Belguendouz,Juan Gancedo,Paula Rapado,David Ursueguía,Yolanda Patiño,Laura Faba,Abdellah Bahmani,Eva Díaz,Salvador Ordóñez +9 more
TL;DR: In this paper, a ZnAl hydrotalcite-derived material was proposed to obtain γ-valerolactone from levulinic acid and formic acid.
References
More filters
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Related Papers (5)
Localized orbital studies of hydrogen bonding. General approach and applications to water, formic acid, and pyruvic acid
Mark S. Gordon,Dennis E. Tallman +1 more