Jianjun Mao

Sar, 999077, China

Last Updated: 09/26/2026

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Found 11 publications

Structure-Dependent Degradation Mechanism of Layered Sodium Oxides upon Air Exposure.

Structure-Dependent Degradation Mechanism of Layered Sodium Oxides upon Air Exposure.

Journal: ACS nano

Published: July 02, 2025

Bandgap Engineering of Graphene Nanoribbon via High-Pressure Topochemical Synthesis.

Bandgap Engineering of Graphene Nanoribbon via High-Pressure Topochemical Synthesis.

Journal: Angewandte Chemie (International ed. in English)

Published: May 12, 2025

A foundation machine learning potential with polarizable long-range interactions for materials modelling.

A foundation machine learning potential with polarizable long-range interactions for materials modelling.

Journal: Nature communications

Published: December 29, 2024

Theoretical investigation of synergistically boosting the anchoring and electrochemical performance of lithiophilic/sulfiphilic transition metal carbides for lithium-sulfur batteries.

Theoretical investigation of synergistically boosting the anchoring and electrochemical performance of lithiophilic/sulfiphilic transition metal carbides for lithium-sulfur batteries.

Journal: Nanoscale

Published: December 12, 2023

Theoretical identification of the superior anchoring effect and electrochemical performance of Ti2CS2 by single atom Zn doping for lithium-sulfur batteries.

Theoretical identification of the superior anchoring effect and electrochemical performance of Ti2CS2 by single atom Zn doping for lithium-sulfur batteries.

Journal: Physical chemistry chemical physics : PCCP

Published: July 14, 2023

Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Modeling an All-Solid-State Lithium Battery.

Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Modeling an All-Solid-State Lithium Battery.

Journal: Journal of chemical theory and computation

Published: February 22, 2023

Strain-engineered black arsenene as a promising gas sensor for detecting SO2 among SF6 decompositions.

Strain-engineered black arsenene as a promising gas sensor for detecting SO2 among SF6 decompositions.

Journal: Nanotechnology

Published: October 19, 2020

Band engineering and hybridization of competing arsenene allotropes: a computational study.

Band engineering and hybridization of competing arsenene allotropes: a computational study.

Journal: Physical chemistry chemical physics : PCCP

Published: November 06, 2019

First-principles investigation of H2S adsorption and dissociation on titanium carbide surfaces.

First-principles investigation of H2S adsorption and dissociation on titanium carbide surfaces.

Journal: Physical chemistry chemical physics : PCCP

Published: October 03, 2017

Density functional study on the resistance to sulfur poisoning of Ptx (x = 0, 1, 4 and 8) modified α-Mo2C(0001) surfaces.

Density functional study on the resistance to sulfur poisoning of Ptx (x = 0, 1, 4 and 8) modified α-Mo2C(0001) surfaces.

Journal: Physical chemistry chemical physics : PCCP

Published: September 05, 2017

Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction.

Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction.

Journal: The Journal of chemical physics

Published: June 03, 2016

Showing 1-11 of 11

Last Updated: 09/26/2026