Role of pore structure and surface functional groups of biocarbon in catalytic methane decomposition for hydrogen production

Ying Li; Chenkai Wang; Chongxuan Wang; Tatiana S. Gudyma; Alexander G. Bannov; Li Yang; Fang Liu; Kunlei Liu

doi:10.1016/j.ijhydene.2026.154829

Role of pore structure and surface functional groups of biocarbon in catalytic methane decomposition for hydrogen production

Ying Li
, Chenkai Wang
, Chongxuan Wang
, Tatiana S. Gudyma
, Alexander G. Bannov
, Li Yang
, Fang Liu
, Kunlei Liu

Research output: Contribution to journal › Article › peer-review

Abstract

AbstractCatalytic methane decomposition (CMD) offers a route for hydrogen production without direct CO₂ emissions. Carbon-based catalysts are attractive owing to their low cost and sulfur resistance. However, the roles of intrinsic structural differences among biocarbon in CMD are still not fully understood. Among apricot shell-derived carbon (ASC), walnut shell-derived carbon, and coconut shell-derived carbon, ASC shows the highest catalytic activity and stability. After 150 min at 950 °C, ASC maintains a CH₄ conversion of 32.1%, with an H₂ yield of 20.71 mL·g_cat−1·h−1 and a carbon yield of 0.308 g C·g_cat−1. Characterization results show that the superior performance of ASC arises from its ultramicropore-rich structure (<0.7 nm) and abundant oxygen-containing functional groups. Molecular simulations further confirm that smaller pores, oxygen-containing groups, and Stone-Wales defects enhance CH₄ adsorption. These findings guide the valorization of biomass waste into low-cost catalysts for hydrogen production.

Original language	English
Article number	154829
Journal	International Journal of Hydrogen Energy
Volume	230
DOIs	https://doi.org/10.1016/j.ijhydene.2026.154829
State	Published - Apr 30 2026

Bibliographical note

Publisher Copyright:
© 2026 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.

Funding

This work was financially supported by the National Key R&D Program of China, China ( 2023YFE0120600 ), Natural Science Foundation of Jiangsu Province, China ( BK20240208 ).

Funders	Funder number
National Key Basic Research and Development Program of China	2023YFE0120600
Natural Science Foundation of Jiangsu Province	BK20240208

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Catalytic methane decomposition
Fruit-shell-derived biocarbon
Hydrogen production
Methane adsorption
Molecular simulation

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

Access to Document

10.1016/j.ijhydene.2026.154829

Cite this

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title = "Role of pore structure and surface functional groups of biocarbon in catalytic methane decomposition for hydrogen production",

abstract = "AbstractCatalytic methane decomposition (CMD) offers a route for hydrogen production without direct CO2 emissions. Carbon-based catalysts are attractive owing to their low cost and sulfur resistance. However, the roles of intrinsic structural differences among biocarbon in CMD are still not fully understood. Among apricot shell-derived carbon (ASC), walnut shell-derived carbon, and coconut shell-derived carbon, ASC shows the highest catalytic activity and stability. After 150 min at 950 °C, ASC maintains a CH4 conversion of 32.1\%, with an H2 yield of 20.71 mL·gcat−1·h−1 and a carbon yield of 0.308 g C·gcat−1. Characterization results show that the superior performance of ASC arises from its ultramicropore-rich structure (<0.7 nm) and abundant oxygen-containing functional groups. Molecular simulations further confirm that smaller pores, oxygen-containing groups, and Stone-Wales defects enhance CH4 adsorption. These findings guide the valorization of biomass waste into low-cost catalysts for hydrogen production.",

keywords = "Catalytic methane decomposition, Fruit-shell-derived biocarbon, Hydrogen production, Methane adsorption, Molecular simulation",

author = "Ying Li and Chenkai Wang and Chongxuan Wang and Gudyma, \{Tatiana S.\} and Bannov, \{Alexander G.\} and Li Yang and Fang Liu and Kunlei Liu",

note = "Publisher Copyright: {\textcopyright} 2026 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.",

year = "2026",

month = apr,

day = "30",

doi = "10.1016/j.ijhydene.2026.154829",

language = "English",

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T1 - Role of pore structure and surface functional groups of biocarbon in catalytic methane decomposition for hydrogen production

AU - Li, Ying

AU - Wang, Chenkai

AU - Wang, Chongxuan

AU - Gudyma, Tatiana S.

AU - Bannov, Alexander G.

AU - Yang, Li

AU - Liu, Fang

AU - Liu, Kunlei

PY - 2026/4/30

Y1 - 2026/4/30

N2 - AbstractCatalytic methane decomposition (CMD) offers a route for hydrogen production without direct CO2 emissions. Carbon-based catalysts are attractive owing to their low cost and sulfur resistance. However, the roles of intrinsic structural differences among biocarbon in CMD are still not fully understood. Among apricot shell-derived carbon (ASC), walnut shell-derived carbon, and coconut shell-derived carbon, ASC shows the highest catalytic activity and stability. After 150 min at 950 °C, ASC maintains a CH4 conversion of 32.1%, with an H2 yield of 20.71 mL·gcat−1·h−1 and a carbon yield of 0.308 g C·gcat−1. Characterization results show that the superior performance of ASC arises from its ultramicropore-rich structure (<0.7 nm) and abundant oxygen-containing functional groups. Molecular simulations further confirm that smaller pores, oxygen-containing groups, and Stone-Wales defects enhance CH4 adsorption. These findings guide the valorization of biomass waste into low-cost catalysts for hydrogen production.

AB - AbstractCatalytic methane decomposition (CMD) offers a route for hydrogen production without direct CO2 emissions. Carbon-based catalysts are attractive owing to their low cost and sulfur resistance. However, the roles of intrinsic structural differences among biocarbon in CMD are still not fully understood. Among apricot shell-derived carbon (ASC), walnut shell-derived carbon, and coconut shell-derived carbon, ASC shows the highest catalytic activity and stability. After 150 min at 950 °C, ASC maintains a CH4 conversion of 32.1%, with an H2 yield of 20.71 mL·gcat−1·h−1 and a carbon yield of 0.308 g C·gcat−1. Characterization results show that the superior performance of ASC arises from its ultramicropore-rich structure (<0.7 nm) and abundant oxygen-containing functional groups. Molecular simulations further confirm that smaller pores, oxygen-containing groups, and Stone-Wales defects enhance CH4 adsorption. These findings guide the valorization of biomass waste into low-cost catalysts for hydrogen production.

KW - Catalytic methane decomposition

KW - Fruit-shell-derived biocarbon

KW - Hydrogen production

KW - Methane adsorption

KW - Molecular simulation

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SN - 0360-3199

VL - 230

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

M1 - 154829

ER -

Role of pore structure and surface functional groups of biocarbon in catalytic methane decomposition for hydrogen production

Abstract

Bibliographical note

Funding

UN SDGs

Keywords

ASJC Scopus subject areas

Access to Document

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