Electrochemical oxidation of glycerol to glyceric acid using Iridium-Vanadium (IrV) dual atom catalysts on graphene variants: Experimental and computational approach

Authors: Bolarinwa, Moshood O. ^{a, b, 1}, Zakari, Rukayat S.B. ^{c, 1}, Talib, Shamraiz Hussain ^b, Stephen, Sasi ^c, Polychronopoulou, Kyriaki ^{b, d}, Elkadi, Mirella ^{c, ⁎}, Anjum, Dalaver H. ^{a, b, ⁎}

Source: In Applied Surface Science 15 April 2025 688

Theoretical investigation of single atom electrocatalysts of polyoxotantalate-supported transition-metals for efficient water-splitting and oxygen reduction reaction

Authors: Abbas, Faheem ^a, Talib, Shamraiz Hussain ^b, Zeb, Zonish ^{a, f}, Wei, Zheyu ^a, Hussain, Sumaira Nazar ^c, Huang, Yichao ^{a, d, ⁎}, Mohamed, Sharmarke ^b, Qurashi, Ahsanulhaq ^b, Wei, Yongge ^{a, e, ⁎⁎}

Source: In Computational and Theoretical Chemistry February 2025 1244

High-performance single-atom M/TiO2 catalysts in the reverse water-gas shift reaction: A comprehensive experimental and theoretical investigation

Authors: Bolarinwa, Moshood O., Dabbawala, Aasif A., Talib, Shamraiz Hussain, Melinte, Georgian, Delclos, Thomas, Adamson, Abdulmuizz, Khaleel, Abbas, Polychronopoulou, Kyriaki, Anjum, Dalaver H.

Source: In Journal of CO2 Utilization December 2024 90

Growth of copper-nickel (Cu-Ni) dual atom catalysts over graphene variants as active anodes for clean oxygen generation: Integrative experimental and computational validation

Authors: Musa, Suleiman, Pirzada, Bilal Masood, Talib, Shamraiz Hussain, Anjum, Dalaver H., Haija, Mohammad Abu, Mohamed, Sharmarke, Qurashi, Ahsanulhaq

Source: In Nano Energy 15 June 2024 125

Nonlinear optical properties of novel crystalline complexes of cobalt (II) and nickel (II) with 4-bromo-3-methyl-1H-pyrazole: combined experimental and computational study

Authors: Hussain, Sajjad, Muhammad, Shabbir, Talib, Shamraiz Hussain, Akkurt, Mehmet, Mahsud, Ayaz, Yang, Zongxian, Wang, Haiyan, Lu, Zhansheng

Source: In Journal of Molecular Structure 15 January 2024 1296 Part 1

Heterogeneous Co1/P1Mo12O40 single-atom catalyst for CO oxidation via termolecular Eley-Rideal (TER) mechanism

Authors: Hussain, Sajjad, Talib, Shamraiz Hussain, Shahzad, Shafqat Rasool, Muhammad, Shabbir, Mohamed, Sharmarke, Qurashi, Ahsanulhaq, Wang, Haiyan, Lu, Zhansheng

Source: In Molecular Catalysis November 2023 550

Computational screening of M1/PW12O40 single-atom electrocatalysts for water splitting and oxygen reduction reactionsElectronic supplementary information (ESI) available: Top and side views of optimized configurations, partial electron density differences, spin-polarized partial density-of-states, Bader charges, binding energies, and average bond distances of single TM (M1 = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag; W, Re, Os, Ir, Pt, Au) atoms calculated, d band center data, free energy diagram for the OER and ORR, adsorption energies of intermediates (EOH*, EO*, EOOH*), hydrogen adsorption (ΔGH*) d-band center of transition metal atoms, zero-point energies, potential energy profiles, and Kohn–Sham energy level of Co1/PTA-H2O complexes. See DOI: https://doi.org/10.1039/d3ta02468g

Authors: Talib, Shamraiz Hussain, Ali, Babar, Mohamed, Sharmarke, Jiang, Xue-Lian, Ahmad, Khalil, Qurashi, Ahsanulhaq, Li, Jun

Source: Journal of materials chemistry.A. 11(30):16334-16348

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100188964411.0x000001&indx=1&recIds=ETOCvdc_100188964411.0x000001

Intercalation assisted liquid phase production of disulfide zirconium nanosheets for efficient electrocatalytic dinitrogen reduction to ammonia

Authors: Li, Yangshuo, Wang, Huiyong, Chang, Bing, Guo, Yingying, Li, Zhiyong, Talib, Shamraiz Hussain, Lu, Zhansheng, Wang, Jianji

Source: In Green Energy & Environment August 2023 8(4):1174-1184

Improved oxygen evolution reaction performance in Co0.4Mn0.6O2 nanosheets through Triple-doping (Cu, P, N) strategy and its application to Zn-air battery

Authors: Li, Ying, Talib, Shamraiz Hussain, Liu, Dongqing, Zong, Kai, Saad, Ali, Song, Zhaoqi, Zhao, Jie, Liu, Wei, Liu, Fude, Ji, Qianqian, Tsiakaras, Panagiotis, Cai, Xingke

Source: In Applied Catalysis B: Environment and Energy January 2023 320

Electronic and catalytic properties of Ti single atoms@SnO2 and its implications on sensing mechanism for CO

Authors: Lu, Zhansheng, Meng, Songjie, Ma, Ziyao, Yang, Meixin, Ma, Dongwei, Yang, Zongxian, Talib, Shamraiz Hussain

Source: In Applied Surface Science 30 August 2022 594

Tuning the activation of O2 on Pt single-atom catalyst using external-electric field: A first-principles study

Authors: Lu, Zhansheng, Meng, Songjie, Pang, Yudong, Xu, Guoliang, Ma, Dongwei, Talib, Shamraiz Hussain, Yang, Zongxian

Source: In Physica B: Physics of Condensed Matter 1 August 2022 638

Electroless platinum and palladium deposition over alumina coated stainless steel plates and their catalytic activity for hydrogen mitigation in severe nuclear accidents

Authors: Alarfaji, Saleh S., Hussain, Sajjad, Arshed, Muhammad, Talib, Shamraiz Hussain, Rahman, Taj Ur, Rauf, Abdul, Khan, Islam Ullah

Source: International journal of hydrogen energy. 47(87):36843-36849

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100176654316.0x000001&indx=1&recIds=ETOCvdc_100176654316.0x000001

Counterion-controlled synthesis of multifunctional iron cobalt mixed oxide laminar superstructuresElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2nj00412g

Authors: Kanwal, Nureena, Akram, Bilal, Saraj, Chaudry Sajed, Ahmad, Khalil, Talib, Shamraiz Hussain, Asif, Hafiz Muhammad

Source: New journal of chemistry. 46(20):9762-9766

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100150644254.0x000001&indx=1&recIds=ETOCvdc_100150644254.0x000001

A polyoxometalate cluster-based single-atom catalyst for NH3 synthesis via an enzymatic mechanismElectronic supplementary information (ESI) available. See DOI: 10.1039/d1ta07903d

Authors: Talib, Shamraiz Hussain, Yu, Xiaohu, Lu, Zhansheng, Ahmad, Khalil, Yang, Tongtong, Xiao, Hai, Li, Jun

Source: Journal of materials chemistry.A. 10(11):6165-6177

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100144693554.0x000001&indx=1&recIds=ETOCvdc_100144693554.0x000001

Design of promising single Rh atom catalyst for CO oxidation based on Graphdiyne sheets

Authors: Xu, Guoliang, Liu, Fuxia, Lu, Zhansheng, Talib, Shamraiz Hussain, Ma, Dongwei, Yang, Zongxian

Source: In Physica E: Low-dimensional Systems and Nanostructures June 2021 130

Quantum Chemical Prediction of Nonlinear Optical and Photovoltaic Properties in Linear and Bent Configurations of Carbazole/Borole Derivatives.

Authors: Bibi, Shamsa, Sameena, Muhammad, Shabbir, urRehman, Shafiq, Chaudhry, Aijaz Rasool, Al-Sehemi, Abdullah G., Hussain, Sajjad, Talib, Shamraiz Hussain

Source: Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ); Jan2025, Vol. 50 Issue 1, p183-199, 17p

Subject Terms: INTRAMOLECULAR charge transfer, FRONTIER orbitals, NATURAL orbitals, ELECTRON density, DIPOLE moments

Synthesis, characterization, geometric optimization and multi-target therapeutic evaluation of new homoleptic and heteroleptic Cd(II) carboxylates

Authors: Usman, Muhammad, Abbas, Ghulam, Talib, Shamraiz Hussain, Ali, Saqib, Afzal, Muhammad, Salman, Zeinab Osman, Al-Harrasi, Ahmed, Zafar, Muhammad Naveed, Ullah, Kaleem, Qi, Li, Munawar, Khurram Shahzad, Bashir, Sarfaraz Ahmad

Source: In Journal of Molecular Structure 15 July 2020 1212

Controlled electrochemical synthesis of bimetallic cobalt–manganese borate (CoMnBi) thin layer for enhanced clean oxygen generation reaction: Experimental and theoretical investigation

Authors: Irfan, Ahamad ^a, Pirzada, Bilal Masood ^{a, b, ∗∗}, Talib, Shamraiz Hussain ^{a, b}, Mohamed, Sharmarke ^{a, b}, Qurashi, Ahsanulhaq ^{a, b, ⁎}

Source: In International Journal of Hydrogen Energy 14 March 2025 109:636-647

CO oxidation on MXene (Mo2CS2) supported single-atom catalyst: A termolecular Eley-Rideal mechanism

Authors: Talib, Shamraiz Hussain, Lu, Zhansheng, Bashir, Beenish, Hussain, Sajjad, Ahmad, Khalil, Khan, Salahuddin, Haider, Sajjad, Yang, Zongxian, Hermansson, Kersti, Li, Jun

Source: Chinese chemical letters. 34(2)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100183293513.0x000001&indx=1&recIds=ETOCvdc_100183293513.0x000001

Molybdenum atomic sites embedded 1D carbon nitride nanotubes as highly efficient bifunctional photocatalyst for tetracycline degradation and hydrogen evolution

Authors: Mateen, Muhammad, Cheong, Weng-Chon, Zheng, Chen, Talib, Shamraiz Hussain, Zhang, Jie, Zhang, Xuemei, Liu, Shoujie, Chen, Chen, Li, Yadong

Source: Chemical engineering journal. 451(P2)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100182779154.0x000001&indx=1&recIds=ETOCvdc_100182779154.0x000001