Hydrogen donation of bio-acids over transition metal facets: a density functional theory study

Jiajun Zhang, Xiaolei Zhang, Amin Osatiashtiani, Anthony Bridgwater

Research output: Contribution to journalArticle

Abstract

Bio-acids produced from biomass fast pyrolysis are regarded as alternative hydrogen source for upgrading bio-oil into transport fuels. In this work, the hydrogen donation performance of acetic acid (AcOH) and formic acid (FA) were evaluated over the transition metal facet in comparison with H2 gas, using Density Functional Theory (DFT) modelling. It was revealed that Mo (110) led to stronger binding with the bio-acid molecule than other base transition metals, and the consequent electrons migration significantly facilitated the bio-acids decomposition. AcOH exhibited a greater potential than FA as a hydrogen donor over Mo (110) because it released more H atoms with low energy barriers. H2 gas showed undoubtable merits of dissociative adsorption with negligible energy barrier over Mo (110). However, the larger enthalpy changes from the exothermic decomposition of bio-acids would probably more facilitate the activation and migration of the individual H atoms for their donation compared to H2 gas.
LanguageEnglish
Article number117218
Number of pages27
JournalApplied Catalysis A: General
Volume586
Early online date26 Aug 2019
DOIs
Publication statusPublished - 25 Sep 2019

Fingerprint

formic acid
Transition metals
Density functional theory
Hydrogen
Acids
Formic acid
Energy barriers
Gases
Decomposition
Atoms
Density of gases
Acetic acid
Acetic Acid
Enthalpy
Oils
Biomass
Pyrolysis
Chemical activation
Adsorption
Molecules

Keywords

  • hydrogen donor compounds
  • catalytic decomposition
  • hydrodeoxygenation
  • DFT modelling
  • transition metals

Cite this

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abstract = "Bio-acids produced from biomass fast pyrolysis are regarded as alternative hydrogen source for upgrading bio-oil into transport fuels. In this work, the hydrogen donation performance of acetic acid (AcOH) and formic acid (FA) were evaluated over the transition metal facet in comparison with H2 gas, using Density Functional Theory (DFT) modelling. It was revealed that Mo (110) led to stronger binding with the bio-acid molecule than other base transition metals, and the consequent electrons migration significantly facilitated the bio-acids decomposition. AcOH exhibited a greater potential than FA as a hydrogen donor over Mo (110) because it released more H atoms with low energy barriers. H2 gas showed undoubtable merits of dissociative adsorption with negligible energy barrier over Mo (110). However, the larger enthalpy changes from the exothermic decomposition of bio-acids would probably more facilitate the activation and migration of the individual H atoms for their donation compared to H2 gas.",
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Hydrogen donation of bio-acids over transition metal facets : a density functional theory study. / Zhang, Jiajun; Zhang, Xiaolei; Osatiashtiani, Amin; Bridgwater, Anthony.

In: Applied Catalysis A: General, Vol. 586, 117218, 25.09.2019.

Research output: Contribution to journalArticle

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T1 - Hydrogen donation of bio-acids over transition metal facets

T2 - Applied Catalysis A: General

AU - Zhang, Jiajun

AU - Zhang, Xiaolei

AU - Osatiashtiani, Amin

AU - Bridgwater, Anthony

PY - 2019/9/25

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AB - Bio-acids produced from biomass fast pyrolysis are regarded as alternative hydrogen source for upgrading bio-oil into transport fuels. In this work, the hydrogen donation performance of acetic acid (AcOH) and formic acid (FA) were evaluated over the transition metal facet in comparison with H2 gas, using Density Functional Theory (DFT) modelling. It was revealed that Mo (110) led to stronger binding with the bio-acid molecule than other base transition metals, and the consequent electrons migration significantly facilitated the bio-acids decomposition. AcOH exhibited a greater potential than FA as a hydrogen donor over Mo (110) because it released more H atoms with low energy barriers. H2 gas showed undoubtable merits of dissociative adsorption with negligible energy barrier over Mo (110). However, the larger enthalpy changes from the exothermic decomposition of bio-acids would probably more facilitate the activation and migration of the individual H atoms for their donation compared to H2 gas.

KW - hydrogen donor compounds

KW - catalytic decomposition

KW - hydrodeoxygenation

KW - DFT modelling

KW - transition metals

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DO - 10.1016/j.apcata.2019.117218

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JO - Applied Catalysis A: General

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SN - 0926-860X

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