First-principles calculations on CO2 hydrogenation to formic acid over a metal-doped boron phosphide

Naimatullah,; Li, Donglin; Gahungu, Godefroid; Li, Wenliang; Zhang, Jingping

doi:10.1016/j.mcat.2022.112412

Cited by 2 publications

(1 citation statement)

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“…Then, the structures of transition metal atoms (Sc, Ti, V) doped into the BP monolayer are constructed and the binding energies between the transition metal atom and the BP monolayer are calculated in order to evaluate the structural stability. , The binding energies of the transition metal atom doped into the BP monolayer with a B vacancy are −7.76, −7.80, and −7.25 eV, which are smaller than those of the transition metal atom doped into the BP monolayer with a P vacancy (−5.85, −6.92, and −6.22 eV). It can be concluded that the replaced position is the B vacancy and the negative value implies that the TM-BP monolayers have better stability.…”

Section: Resultsmentioning

confidence: 99%

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Jia,

Bai,

Zhang

et al. 2023

J. Phys. Chem. C

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The practical application of lithium–sulfur (Li–S) batteries is still hindered by some challenges, including sluggish transformation kinetics, the notorious shuttle effect, and the low utilization ratio of sulfur. Two-dimensional (2D) polar materials binding single atoms for catalysis are a promising approach to overcoming these obstacles. Herein, transition metal atom (Sc, Ti, and V)-doped hexagonal boron phosphide monolayers (TM-BP) are explored to reveal their potential as an anchoring and catalytic material using first-principles calculations. S8/Li2S n molecules can be anchored on TM-BP monolayers, and the solvent environment has only little effect on the anchoring strength. Importantly, the Sc-BP monolayer exhibits suitable catalytic activity through inhibiting the conversion of soluble Li2S8 to Li2S6, which can effectively suppress the accumulation of soluble lithium polysulfides in the electrolyte. The Ti/V-BP monolayer can improve the rate performance due to the fast reaction kinetics. Moreover, the decomposition of Li2S on monolayers shows low energy barrier, indicating that TM-BP can increase the utilization of sulfur and cycling performance of the Li–S battery. According to our results, TM-BP monolayers have the ability of addressing the obstacle in Li–S batteries due to their suitable anchoring performance and catalytic properties. They are a promising modification material for Li–S batteries.

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Section: Resultsmentioning

confidence: 99%

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Jia,

Bai,

Zhang

et al. 2023

J. Phys. Chem. C

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A Brief Review of Recent Theoretical Advances in Fe-Based Catalysts for CO2 Hydrogenation

Tang,

Qiu,

Wang

et al. 2024

Molecules

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Catalytic hydrogenation presents a promising approach for converting CO2 into valuable chemicals and fuels, crucial for climate change mitigation. Iron-based catalysts have emerged as key contributors, particularly in driving the reverse water–gas shift and Fischer–Tropsch synthesis reactions. Recent research has focused on enhancing the efficiency and selectivity of these catalysts by incorporating alkali metal promoters or transition metal dopants, enabling precise adjustments to their composition and properties. This review synthesizes recent theoretical advancements in CO2 hydrogenation with iron-based catalysts, employing density functional theory and microkinetic modeling. By elucidating the underlying mechanisms involving metallic iron, iron oxides, and iron carbides, we address current challenges and provide insights for future sustainable CO2 hydrogenation developments.

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First-principles calculations on CO2 hydrogenation to formic acid over a metal-doped boron phosphide

Cited by 2 publications

References 57 publications

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

A Brief Review of Recent Theoretical Advances in Fe-Based Catalysts for CO2 Hydrogenation

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