A DFT study for hydrogen storage application on pristine magnesium dicarbide (MgC2) monolayer

Irfan Ahmed, Ukkasha Iqrar, Ashir Saeed, Rajeh Alotaibi, Syed Mansoor Ali, Maida Anwar and Muhammad Isa Khan

RSC Adv., 2025, 15, 11409
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Enhancing gas sensing and optoelectronic properties of rutile TiO2via transition metal doping: a DFT + U study

Lemma Tirfie Zegbreal, Newayemedhin Aberra, David E. Motaung, S. Z. Werta and Fekadu Gashaw Hone

RSC Adv., 2026, 16, 3325
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Adsorption of methylisocyanate and ethylisocyanate on a Co-decorated TiS2 monolayer: understanding chemical interactions using DFT and COHP

Raja Naveed Ahmed, Zhang Leilei, Muhammad Abdul Rauf Khan, Iltaf Muhammad, Azhar Ahmed, Zulfiqar Ali, Alishba Zareen and Muhammad Mushtaq

RSC Adv., 2026, 16, 5252
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Adsorption behavior of different cresols on bismuthene: a DFT study

Ukkasha Iqrar, Usman Masood, Saleh S. Alarfaji, Tahir Iqbal, Abdul Majid and Muhammad Isa Khan

RSC Adv., 2024, 14, 18787
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Designing nitride-derived fullerenes X20N20 (X = B, Al, and Ga) for the effective delivery of the cardiovascular drug felodipine: a DFT study

Aoly Ur Rahman, Md. Kazi Rokunuzzaman, D. M. Saaduzzaman, Mohammad Sadiqur Rahman, Muzzakkir Amin, Syed Mahedi Hasan and Md. Kabir Uddin Sikder

Nanoscale, 2025, 17, 24755
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Synthesis and modification of boron nitride nanomaterials for gas sensors: from theory to application

Yan Zhang, Yan Wang, Cong Qin and Jianliang Cao

Phys. Chem. Chem. Phys., 2024, 26, 28307
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First-principles investigations of As-doped tetragonal boron nitride nanosheets for toxic gas sensing applications

Kamal Hossain, Mohammad Tanvir Ahmed, Rabeya Akter Rabu and Farid Ahmed

Nanoscale Adv., 2025, 7, 354
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DFT investigation of adsorption and potential detection of 5FU anti-cancer drug on the silicon decorated tetragonal boron nitride monolayer

Chou-Yi Hsu, Luma Hussain Saleh, Egambergan Khudoynazarov, Doniyor Jumanazarov, Malatesh Akkur, Satish Kumar Samal, Sridharan Sundharam, Sanjeev Kumar, Aseel Smerat, Wissam Aziz Yousif and Mohammed Asiri

Journal of Physics and Chemistry of Solids, 2026, 210, 113387
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Metal clusters modified hexagonal boron nitride for adsorption and sensing of lithium batteries thermal runaway gases

Yan zhang, Cong Qin, Yan Wang and Jianliang Cao

Sensors and Actuators A: Physical, 2024, 379, 115929
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A comparative DFT Investigation of industry affiliated gases on Molybdenum Diboride and Molybdenum Tetraboride for gas sensing application

Rabia Gilani, Muhammad Isa Khan, N. Bano, Syed Mansoor Ali, Muhammad Kashif Masood and Humaira Shaheen

Adsorption, 2025, 31
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Machine Learning Accelerated Global Search for Adsorption Geometries of Merocyanine Molecule on Hexagonal Boron Nitride

Ritu Tomar and Thomas Bredow

J Comput Chem, 2026, 47
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Computational analysis of GeSn nanosheet for atmospheric gas sensing: A first-principles approach

Soha Hakeem, Ashir Saeed, Saleh S. Alarfaji, Tahir iqbal, Ashfaq Ahmad khan and Muhammad Isa Khan

Micro and Nanostructures, 2025, 207, 208307
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Adsorption Efficiency and Gas Sensing of ScSeTe, TiSeTe, and ZrSeTe Nanosheets for Nitrogen-Based Toxic Gases (NO, NO2, and NH3) through DFT Calculations

Md Mehedi Hasan, Afiya Akter Piya, S. M. Jayed Hakim, Md. Jahirul Islam Shawon, Anirbun Paul Arko, Tanvir Ahmed and Siraj Ud Daula Shamim

ACS Appl. Nano Mater., 2026, 9, 4146
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A new design of optical fiber sensor incorporating Co₃O₄@Ag nano-heterostructure: Leveraging antibacterial property for highly selective, sensitive, and durable acetone detection

Kanhu Charan Nayak, Ashok Kumar Sahu, Shuvendu Jena, Srimayee Pani, Saswat Sourav Mohapatra and Sukanta Kumar Tripathy

Surfaces and Interfaces, 2026, 87, 108888
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Development of graphene oxide/iron oxide nanocomposite preparation from Myrtus communis extract by two methods for the gas sensor application

Abdul Haleem A. Raheem, Nada Qasim, Duha A. Kadhim and Muslim A. Abid

Diamond and Related Materials, 2025, 153, 112101
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Computational study of pure and Lithium decorated bismuthene for detection of VOCs

Muhammad Isa Khan, Rana Muhammad Arslan, Muhammad Shakil, Syed Sajid Ali Gillani and Saleh S Alarfaji

Journal of Molecular Liquids, 2024, 410, 125625
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Electronic and Optical Sensitivity of Aluminum-Doped Boron Phosphide Monolayers for DNA Base Detection: A First-Principles Study

Sin Ye and Chen-Hao Yeh

ACS Omega, 2025, 10, 60627
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Electronic and optical properties modulation of heterostructures based on Na2S and h-BN under biaxial strain

Xiaotian Yang, Hang Xu, Jiping Hu, Jun Zhang, Shipei Ji, Yipu Qu, Juin J. Liou, Fang Wang and Yuhuai Liu

Chemical Physics, 2025, 598, 112835
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New 2D ternary pentagonal GaNAs monolayer for gas sensing: A density functional theory study

Maryam Sourani and Zahra Khodadadi

Computational Condensed Matter, 2026, 46, e01207
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Transition metal functionalized novel hBNX monolayer as toxic gas sensors: A density functional investigation

Chaithanya Purushottam Bhat, Breeti Bandyopadhyay, Brahmananda Chakraborty and Debashis Bandyopadhyay

Surfaces and Interfaces, 2026, 86, 108764
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Impact of N‐Doping on MoSe2 Monolayer for PH3, C2N2, and HN3 Gas Sensing: A DFT Study

Mim Khatun, Mahabub Hasan Rocky, Abdullah Al Roman, Debashis Roy, Md. Alamgir Badsha and Mohammad Tanvir Ahmed

ChemistryOpen, 2025, 14
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Adsorption of Cyanogen Chloride Gas Onto the Pristine and Copper-Decorated hBN Monolayer: A Comparative DFT Study

Anurag Bhandari, Nitin K. Puri and Piyush Dua

IEEE Sensors J., 2025, 25, 11167
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Fe- and Li-decorated hydrogen boride as a gas sensor for CO, NO, and CO2 detection: A DFT study

A. El Aiboudi, A. Sibari, Y. Kaddar, N. Masaif and H. Ez-Zahraouy

Journal of Molecular Graphics and Modelling, 2026, 143, 109253
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Ab Initio Study of Ge-doped Boron Carbon Nitride Nanosheet for CH2O and CNCl Gas Sensing

Mahabub Hasan Rocky, Fatin Hasnat Shihab, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Diamond and Related Materials, 2025, 158, 112681
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Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Mohammad Tanvir Ahmed, Debashis Roy, Abdullah Al Roman, Shariful Islam and Farid Ahmed

Langmuir, 2024, 40, 15332
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Aluminum-derived nanotubes for lung cancer detection: a DFT inquisition

Aoly Ur Rahman, D. M. Saaduzzaman, Syed Mahedi Hasan, Muzzakkir Amin and Md. Kabir Uddin Sikder

Sci Rep, 2025, 15
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DFT Investigation of Tetragonal Boron Nitride Nanoflakes for CO, NO, HCN, BrCl, F2, Br2, and Cl2 Hazardous Gas Sensing

Debashis Roy, Moytri Ghosal, Fatin Hasnat Shihab, Mohammad Tanvir Ahmed, Md Kamal Hossain and Farid Ahmed

ACS Appl. Nano Mater., 2025, 8, 22166
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Metal anchoring-induced enhancement of Ψ-graphene gas sensors for CH4, CO, and CO2 monitoring

Satchakorn Khammuang, Kantaphong Wongphen, Tanveer Hussain and Komsilp Kotmool

Surfaces and Interfaces, 2026, 88, 109032
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Computational investigation of pure antimonene and antimonene/bismuthene heterostructure for detecting thermal runaway gases

Afifa Rizwan, Swera Khalid, Tahir Iqbal, Muhammad Kashif Masood, Syed Mansoor Ali, Muhammad Isa khan and N. Bano

Sensors and Actuators A: Physical, 2024, 376, 115598
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TM doped CdS monolayer as sensing material toward harmful gases of mines: a first-principles study

ZengMing Qin, ZeJun Xu, HongWei Ding, XuZhou Sun, YaXin Zhang, WeiMin Jiang and Feng Wang

Phys. Scr., 2025, 100, 075953
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Transition metal (Fe, Co, Ni, Cu) doped p-C4N3 for airborne toxic gas sensing: a first-principles investigation

Tian Tang, Xinyong Cai, Chunsheng Guo, Yuxiang Ni, Yuanzheng Chen, Jia Luo and Hongyan Wang

Applied Surface Science, 2025, 713, 164316
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AI–driven screening of 2D gas–sensing materials for H2 and CO in transformer aging gases: DFT insights and experimental validation

Bijing Liu, Wenxia Sima, Potao Sun and Yuxiang Mai

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2026, 742, 140371
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Light-metal decorated titanium disulfide as an efficient hydrogen storage material: A DFT Study

Ukkasha Iqrar, Saleh S. Alarfaji, Ghulam Nabi and Muhammad Isa Khan

International Journal of Hydrogen Energy, 2025, 169, 151115
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Layered and Polycrystalline Architectures of Boron Nitride Unveiled by Electron Microscopy

Ankita Yadav, Mukesh Kumar and Ashutosh Sharma

Korean. J. Mater. Res., 2025, 35, 523
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Effect of Noble Metal (Ag and Au) Doping on the Gas Sensing Performance of PC3 Monolayers: A First-Principles Study for NH3, NO2, and NO Detection

Aditya P. Patel, Janvi V. Gajjar and Debesh R. Roy

Computational Condensed Matter, 2026, e01302
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Enhanced detection of HFCO and COF2 using Ni-doped and Ni-decorated SWCNTs: A DFT investigation

Marjan Ghafari, Hossein Mohammadi-Manesh and Forough Kalantari Fotooh

Results in Surfaces and Interfaces, 2025, 19, 100546
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Highly sensitive anticancer drug sensor based on Al decorated tetragonal boron nitride monolayer: Its sensing mechanism by density functional theory calculation

Ayman M. Al-Qaaneh, Munthar Kadhim Abosaoda, Prakash Kanjariya, Asha Rajiv, Aman Shankhyan, Helen Merina Albert, Nargiza Kamolova, Subhashree Ray and Mounir M. Bekhit

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 717, 136711
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First-principles prediction of Ni-MoO3 as selective and sensitive sensor for detecting CO over CH4, H2, H2O, NH3, H2S gases

Yuchen Wang, Qiaobang Xiang, Qi Zhou and Ningbo Liao

Physics Letters A, 2024, 526, 129981
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First-principles study of CO, NO, and SO2 adsorption mechanisms on phosphorus-doped tetragonal boron nitride nanosheets for gas sensing applications

Utso Jyoti Golder, Mahabub Hasan Rocky, Al Imran Akunjee, Fatin Hasnat Shihab, Debashis Roy, Abdullah Al Roman and Mohammad Tanvir Ahmed

Phys. Scr., 2025, 100, 115942
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Unveiling B3O3 nanosheets as effective sensors for SF4 and SF6 gases: DFT, QTAIM, and NBO insights

Zaki Safi, Avni Berisha and Nuha Wazzan

Surfaces and Interfaces, 2025, 78, 108124
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Early Diagnosis of Tuberculosis by Analyzing the Breath of Patients: A DFT Insight

Aoly Ur Rahman, Md. Kazi Rokunuzzaman, Muzzakkir Amin, D. M. Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder and Jorge M. Seminario

Journal of Nanotechnology, 2025, 2025
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Insights into adsorptions of SHMe, SMe 2 , and thiophene on Ni-decorated Mg 4 O 4 nanoclusters: a quantum chemical investigation

Reza Ghiasi and Nahid Shajari

Phosphorus, Sulfur, and Silicon and the Related Elements, 2025, 200, 942
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Tailoring the electronic, optical, and thermoelectric response of 2D ZnO/silicene heterostructures via Fe decoration for efficient CO, H2S, and SO2 detection

Hoang Van Ngoc

Next Materials, 2026, 11, 101664
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Tungsten Tetraboride nanosheet as a potential gas adsorption material: A density functional theory (DFT) study

Muhammad Zeeshan Asghar, Ashir Saeed, Noor ul Ain, Saleh S. Alarfaji and Muhammad Isa Khan

Chemical Physics Letters, 2025, 870, 142090
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Environmental Applications of Hexagonal Boron Nitride Nanomaterials: Structure, Properties, and Future Perspectives

Na Xiao, Zhengjun Wang, Yuliang Yin, Kang Yang, Dian Zhao, Hongliang Chen, Yaqiong Wang, Yulong Shi, Zhuang Liu and Yinghao Huo

Adv Materials Technologies, 2026, 11
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Adsorption performance of harmful gas molecules over copper decorated aluminene: a DFT study

Muhammad Hassan, Iram Ibrahim, Abdul Majid, Saeed Ahmad Buzdar, Humaira Shaheen, Saleh S. Alarfaji and Muhammad Isa Khan

Adsorption, 2024, 30, 1437
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Doping engineering modulated adsorption and sensing performance of β-tellurene towards greenhouse gas molecules

Hanjie Zhang, Yitong Zhang, Jiesen Li, Yi-Lin Lu, Jingyue Xu, Ran Luo, Shengjie Dong, Lin Mei and Zhuo Mao

J. Phys. D: Appl. Phys., 2024, 57, 505307
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