My Publications

@article{Ullah2023,

title = {Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER)},

author = {Faizan Ullah and Mazhar Gilani and Muhammad Imran and Khurshid Ayub and Tariq Mahmood},

doi = {10.1088/1402-4896/ad01f6},

issn = {1402-4896},

year  = {2023},

date = {2023-10-10},

journal = {Phys. Scr.},

publisher = {IOP Publishing},

abstract = {Abstract

               To advance the clean energy systems based on hydrogen, highly efficient and low-cost electrocatalysts for the hydrogen evolution reaction (HER) are of paramount importance. In recent years, single atoms embedded within 2-dimensional (2D) material substrates have emerged as exceptional catalysts for HER. Graphtriyne, a 2D material due to its novel electronic properties is a promising substrate for development of single atom catalysts. In this study, we employed density functional theory (DFT) simulations to investigate the potential of transition metals (Fe, Co, Ni, Cu, and Zn) anchored on graphtriyne quantum dot as single atom catalysts (SACs) for HER. Our results revealed that Zn and Ni SACs anchored on graphtriyne quantum dot exhibit excellent HER performance. Additionally, we calculated total density of states (TDOS), partial density of states (PDOS), HOMO, LUMO energies and HOMO-LUMO energy gap for the proposed SACs. Our work presents a promising approach for the development of HER catalysts, utilizing graphtriyne quantum dot as support material and transition metal atoms (Fe, Co, Ni, Cu, and Zn) as the single atom centers.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Aetizaz2023,

title = {Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation},

author = {Muhammad Aetizaz and Faizan Ullah and Sehrish Sarfaraz and Tariq Mahmood and Khurshid Ayub},

doi = {10.1039/d3ra04019d},

issn = {2046-2069},

year  = {2023},

date = {2023-10-04},

journal = {RSC Adv.},

volume = {13},

number = {42},

pages = {29231--29241},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Formaldehyde, a volatile organic compound (VOC) released by building and decoration materials, has been sensed by metal doped olympicene sensor.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sohail2023,

title = {Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation},

author = {Uroosa Sohail and Faizan Ullah and Nur Hazimah Binti Zainal Arfan and Malai Haniti Sheikh Abdul Hamid and Tariq Mahmood and Nadeem S. Sheikh and Khurshid Ayub},

doi = {10.3390/molecules28104060},

issn = {1420-3049},

year  = {2023},

date = {2023-05-00},

journal = {Molecules},

volume = {28},

number = {10},

publisher = {MDPI AG},

abstract = {The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals is of utmost importance. This study explores the utilization of two-dimensional nitrogenated holey graphene (C2N) nanosheet as a sensor for toxic transition metals. The C2N nanosheet’s periodic shape and standard pore size render it well suited for adsorbing transition metals. The interaction energies between transition metals and C2N nanosheets were calculated in both gas and solvent phases and were found to primarily result from physisorption, except for manganese and iron which exhibited chemisorption. To assess the interactions, we employed NCI, SAPT0, and QTAIM analyses, as well as FMO and NBO analysis, to examine the electronic properties of the TM@C2N system. Our results indicated that the adsorption of copper and chromium significantly reduced the HOMO–LUMO energy gap of C2N and significantly increased its electrical conductivity, confirming the high sensitivity of C2N towards copper and chromium. The sensitivity test further confirmed the superior sensitivity and selectivity of C2N towards copper. These findings offer valuable insight into the design and development of sensors for the detection of toxic transition metals.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kosar2022,

title = {Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex},

author = {Naveen Kosar and Maryium Bibi and Faizan Ullah and Mazhar Amjad Gilani and Mohammed Salim Akhter and Khurshid Ayub and Tariq Mahmood},

doi = {10.1007/s10904-022-02516-5},

issn = {1574-1451},

year  = {2023},

date = {2023-02-00},

journal = {J Inorg Organomet Polym},

volume = {33},

number = {2},

pages = {515--528},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sadia2023,

title = {DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole},

author = {Haleema Sadia and Saif Ullah and Faizan Ullah and Tabish Jadoon},

doi = {10.1016/j.comptc.2022.113966},

issn = {2210-271X},

year  = {2023},

date = {2023-01-00},

journal = {Computational and Theoretical Chemistry},

volume = {1219},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sohail2022b,

title = {Adsorption of Industrial Gases (CH_{4}, CO_{2}, and CO) on Olympicene: A DFT and CCSD(T) Investigation},

author = {Uroosa Sohail and Faizan Ullah and Tariq Mahmood and Shabbir Muhammad and Khurshid Ayub},

doi = {10.1021/acsomega.2c01796},

issn = {2470-1343},

year  = {2022},

date = {2022-06-07},

journal = {ACS Omega},

volume = {7},

number = {22},

pages = {18852--18860},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sohail2022,

title = {Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight},

author = {Uroosa Sohail and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.mssp.2022.106620},

issn = {1369-8001},

year  = {2022},

date = {2022-06-00},

journal = {Materials Science in Semiconductor Processing},

volume = {144},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2022,

title = {Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants},

author = {Saif Ullah and Haleema Sadia and Faizan Ullah and Tabish Jadoon},

doi = {10.1007/s00894-022-05100-3},

issn = {0948-5023},

year  = {2022},

date = {2022-05-00},

journal = {J Mol Model},

volume = {28},

number = {5},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2021b,

title = {C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach},

author = {Faizan Ullah and Khurshid Ayub and Mazhar Amjad Gilani and Muhammad Imran and Tariq Mahmood},

doi = {10.1016/j.comptc.2021.113470},

issn = {2210-271X},

year  = {2021},

date = {2021-12-00},

journal = {Computational and Theoretical Chemistry},

volume = {1206},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wajid2021,

title = {Demonstrating the Potential of Alkali Metal-Doped Cyclic C_{6}O_{6}Li_{6} Organometallics as Electrides and High-Performance NLO Materials},

author = {Sunaina Wajid and Naveen Kosar and Faizan Ullah and Mazhar Amjad Gilani and Khurshid Ayub and Shabbir Muhammad and Tariq Mahmood},

doi = {10.1021/acsomega.1c04349},

issn = {2470-1343},

year  = {2021},

date = {2021-11-09},

journal = {ACS Omega},

volume = {6},

number = {44},

pages = {29852--29861},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jadoon2021,

title = {Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study},

author = {Tabish Jadoon and Atazaz Ahsin and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.molliq.2021.117415},

issn = {0167-7322},

year  = {2021},

date = {2021-11-00},

journal = {Journal of Molecular Liquids},

volume = {341},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2021,

title = {High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight},

author = {Faizan Ullah and Khurshid Ayub and Tariq Mahmood},

doi = {10.1016/j.ijhydene.2021.09.063},

issn = {0360-3199},

year  = {2021},

date = {2021-11-00},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {76},

pages = {37814--37823},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Jadoon2021b,

title = {Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations},

author = {Tabish Jadoon and Faizan Ullah and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.mssp.2021.106023},

issn = {1369-8001},

year  = {2021},

date = {2021-11-00},

journal = {Materials Science in Semiconductor Processing},

volume = {134},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Asif2021,

title = {Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole},

author = {Misbah Asif and Hasnain Sajid and Faizan Ullah and Sidra Khan and Khurshid Ayub and Mazhar Amjad Gilani and Muhammad Arshad and Mohammed Salim Akhter and Tariq Mahmood},

doi = {10.1016/j.comptc.2021.113221},

issn = {2210-271X},

year  = {2021},

date = {2021-05-00},

journal = {Computational and Theoretical Chemistry},

volume = {1199},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2021c,

title = {Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study},

author = {Faizan Ullah and Sundus Irshad and Saima Khan and Muhammad Ali Hashmi and Ralf Ludwig and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.jpcs.2020.109914},

issn = {0022-3697},

year  = {2021},

date = {2021-04-00},

journal = {Journal of Physics and Chemistry of Solids},

volume = {151},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ahmad2021,

title = {Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives},

author = {Shakeel Ahmad and Tariq Mahmood and Matloob Ahmad and Muhammad Nadeem Arshad and Faizan Ullah and Muhammad Shafiq and Sana Aslam and Abdullah M. Asiri},

doi = {10.1016/j.molstruc.2020.129854},

issn = {0022-2860},

year  = {2021},

date = {2021-04-00},

journal = {Journal of Molecular Structure},

volume = {1230},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Irshad2021,

title = {First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study},

author = {Sundus Irshad and Faizan Ullah and Saima Khan and Ralf Ludwig and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.optlastec.2020.106570},

issn = {0030-3992},

year  = {2021},

date = {2021-02-00},

journal = {Optics & Laser Technology},

volume = {134},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sajid2021,

title = {Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach},

author = {Hasnain Sajid and Faizan Ullah and Sidra Khan and Khurshid Ayub and Muhammad Arshad and Tariq Mahmood},

doi = {10.1039/d0ra08099c},

issn = {2046-2069},

year  = {2021},

date = {2021-01-20},

journal = {RSC Adv.},

volume = {11},

number = {7},

pages = {4118--4128},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {
In this study, the nonlinear optical (NLO) response of alkali metal atom (Li, Na and K) and their corresponding superalkali (Li_{3}O, Na_{3}O and K_{3}O) doped six membered cyclic thiophene (6CT) has been explored.
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kosar2021,

title = {Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries},

author = {Naveen Kosar and Faizan Ullah and Khurshid Ayub and Umer Rashid and Muhammad Imran and Muhammad Naeem Ahmed and Tariq Mahmood},

doi = {10.1016/j.mssp.2020.105437},

issn = {1369-8001},

year  = {2021},

date = {2021-01-00},

journal = {Materials Science in Semiconductor Processing},

volume = {121},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sajid2020,

title = {Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses},

author = {Hasnain Sajid and Faizan Ullah and Muhammad Yar and Khurshid Ayub and Tariq Mahmood},

doi = {10.1039/d0nj02291h},

issn = {1369-9261},

year  = {2020},

date = {2020-10-05},

journal = {New J. Chem.},

volume = {44},

number = {38},

pages = {16358--16369},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {
The first-ever example where superhalogen doping alone is introduced as a new and effective approach to impart large NLO responses.
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2020,

title = {Remarkable second and third order nonlinear optical properties of organometallic C_{6}Li_{6}–M_{3}O electrides},

author = {Faizan Ullah and Khurshid Ayub and Tariq Mahmood},

doi = {10.1039/d0nj01670e},

issn = {1369-9261},

year  = {2020},

date = {2020-06-15},

journal = {New J. Chem.},

volume = {44},

number = {23},

pages = {9822--9829},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {
Electrides are excess electron compounds with excellent nonlinear optical properties.
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sajid2020b,

title = {Cyclic versus straight chain oligofuran as sensor: A detailed DFT study},

author = {Hasnain Sajid and Faizan Ullah and Khurshid Ayub and Tariq Mahmood},

doi = {10.1016/j.jmgm.2020.107569},

issn = {1093-3263},

year  = {2020},

date = {2020-06-00},

journal = {Journal of Molecular Graphics and Modelling},

volume = {97},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2020b,

title = {Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study},

author = {Faizan Ullah and Naveen Kosar and Asghar Ali and Maria and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.physe.2019.113906},

issn = {1386-9477},

year  = {2020},

date = {2020-04-00},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {118},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2020c,

title = {Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response},

author = {Faizan Ullah and Naveen Kosar and Asghar Ali and Maria and Tariq Mahmood and Khurshid Ayub},

doi = {10.1016/j.ijleo.2019.163792},

issn = {0030-4026},

year  = {2020},

date = {2020-04-00},

journal = {Optik},

volume = {207},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2020d,

title = {Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response},

author = {Faizan Ullah and Naveen Kosar and Muhammad Nadeem Arshad and Mazhar Amjad Gilani and Khurshid Ayub and Tariq Mahmood},

doi = {10.1016/j.optlastec.2019.105855},

issn = {0030-3992},

year  = {2020},

date = {2020-02-00},

journal = {Optics & Laser Technology},

volume = {122},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2019b,

title = {Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study},

author = {Faizan Ullah and Naveen Kosar and Khurshid Ayub and Tariq Mahmood},

doi = {10.1016/j.apsusc.2019.04.042},

issn = {0169-4332},

year  = {2019},

date = {2019-07-00},

journal = {Applied Surface Science},

volume = {483},

pages = {1118--1128},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Ullah2019,

title = {Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response},

author = {Faizan Ullah and Naveen Kosar and Khurshid Ayub and Mazhar Amjad Gilani and Tariq Mahmood},

doi = {10.1039/c9nj00225a},

issn = {1369-9261},

year  = {2019},

date = {2019-04-08},

journal = {New J. Chem.},

volume = {43},

number = {15},

pages = {5727--5736},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {
Three series of compounds Li_{2}F@B_{12}P_{12}, Li_{3}O@B_{12}P_{12} and Li_{4}N@B_{12}P_{12} are theoretically designed and investigated for their nonlinear optical response using density functional theory (DFT).
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}