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Hexagonal BN- and BNO-supported Au and Pt nanocatalysts in carbon monoxide oxidation and carbon dioxide hydrogenation reactions

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TLDR
In this article, the Pt/h-BN(O) nanohybrids were thoroughly analyzed in CO oxidation and CO2 hydrogenation reactions, and the possible catalytic reaction mechanisms were proposed based on DFT calculations.
Abstract
Environmental protection requires solving the problem of utilization and reduction of CO and CO2 emissions. Herein, Au/h-BN(O) and Pt/h-BN(O) nanohybrids are thoroughly analyzed in CO oxidation and CO2 hydrogenation reactions. The nanohybrids differ in catalytic particle size and particle distribution. The particles are smaller (1–6 nm) and display a narrower size distribution in the case of Pt-based nanomaterials. The Pt/h-BN(O) nanohybrids exhibit high catalytic activity in CO conversion and carbon dioxide hydrogenation reactions. For both systems, the oxidative state of BN support affects the catalytic activity. The possible catalytic reaction mechanisms are proposed based on DFT calculations. A charge density distribution at the Pt/h-BN interface increases oxygen absorption, thereby accelerating oxygen-associated chemical reactions.

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Journal ArticleDOI

Atomic-bridge structure in B-Co-P dual-active sites on boron nitride nanosheets for catalytic hydrogen generation

TL;DR: In this article , a unique atomic-bridge structure in B-Co-P (namely Co-B and Co-P) dual-active sites on boron nitride nanosheets to stimulate activity toward borohydride hydrolysis is described.
Journal ArticleDOI

Recent Progress in Fabrication and Application of BN Nanostructures and BN-Based Nanohybrids

TL;DR: In this paper , the critical mass of knowledge and the current state-of-the-art in the field of hexagonal boron nitride (h-BN) fabrication and application based on their amazing properties is analyzed.
Journal ArticleDOI

Coadsorption Interfered CO Oxidation over Atomically Dispersed Au on h-BN

Xin Liu, +2 more
- 01 Jun 2022 - 
TL;DR: In this paper , the authors investigated CO oxidation pathways over SACs in reaction conditions using atomically dispersed Au on h-BN (AuBN) as a model with extensive first-principles-based calculations and demonstrated that the adsorption of reactants, namely CO, O2 and CO2, and their coadsorption with reaction species on AuBN would lead to various reaction species with different reactivity and impact the CO conversion.
Journal ArticleDOI

How H2O may influence ambient CO oxidation over Au/BN

TL;DR: In this paper , the turnover frequency of Au/BN catalysts was found to correlate with H2O physisorption, with a volcano-shape dependency on surface density and first-layer physisorsorption enthalpy of H 2Oad.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

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.
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From ultrasoft pseudopotentials to the projector augmented-wave method

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.
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

TL;DR: The revised DFT-D method is proposed as a general tool for the computation of the dispersion energy in molecules and solids of any kind with DFT and related (low-cost) electronic structure methods for large systems.
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Gold catalysts prepared by coprecipitation for low-temperature oxidation of hydrogen and of carbon monoxide

TL;DR: In this paper, gold catalysts were prepared by coprecipitation from an aqueous solution of HAuCl4 and the nitrates of various transition metals, including Auα-Fe2O3, AuCo3O4, and AuNiO.
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