Modulating the Electronic Structure and Global Reactivity of Nitrogen/Boron Co-Doped Graphene Oxide: A Density Functional Theory Study for Enhanced Gas Sensing Applications.

Awad M Bakry, Lamiaa S El-Sherif, Hegazy Rezk, Safwat Hassaballa, Hanan Elhaes, Medhat A Ibrahim

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Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

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6 authors.

Awad M BakryDepartment of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.ORCID 0000-0003-4862-5731

Lamiaa S El-SherifDepartment of Physics, College of Science and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.

Hegazy RezkDepartment of Electrical Engineering, College of Engineering in Wadi Alddawasir, Prince Sattam bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia.ORCID 0000-0001-9254-2744

Safwat HassaballaPhysics Department, Faculty of Science, Islamic University of Madinah, Almadinah Al-Munawarah 42351, Saudi Arabia.ORCID 0000-0002-1244-2039

Hanan ElhaesPhysics Department, Faculty of Women for Arts, Science and Education, Ain Shams University, Cairo 11757, Egypt.

Medhat A IbrahimSpectroscopy Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.ORCID 0000-0002-9698-0837

Funding

Prince Sattam Bin Abdulaziz University PSAU/2025/01/39029

6 · The paper itself

Abstract

Density Functional Theory (DFT) calculations were applied at the B3LYP/6-311G+(d,p) level to examine how nitrogen (N) and boron (B) and combined nitrogen/boron doping (N/B) affected the electronic properties and chemical behavior of graphene oxide (GrO). The work aimed to measure how global reactivity descriptors, including ionization potential, chemical hardness, and electrophilicity, changed when dopants entered the system while evaluating their prediction accuracy for gas sensing performance against NH

Indexed as

density functional theory (DFT)gas sensingglobal reactivity descriptors and electronic structuregraphene oxide (GrO)N/B co-doping

Identifiers

PMID42513139

DOI10.3390/molecules31142456

PMCPMC13414070

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