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Enhancement of the selectivity of MXenes (M 2 C, M = Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and -separation

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (9), p.6073-6082

2018

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Ab-initio calculations of the elastic and finite-temperature thermodynamic properties of niobium- and magnesium hydrides

International journal of hydrogen energy, 2014-09, Vol.39 (28), p.15530-15539

2014

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Investigation of interfaces in Mg/Nb multilayer thin films

Computational materials science, 2015-10, Vol.108, p.212-225

2015

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Size and stress dependent hydrogen desorption in metastable Mg hydride films

International journal of hydrogen energy, 2014-02, Vol.39 (6), p.2597-2607

2014

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Investigation of the structural stability of Co2NiGa shape memory alloys via ab initio methods

Acta materialia, 2010-09, Vol.58 (16), p.5220-5231

2010

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Hydrogen sorption in orthorhombic Mg hydride at ultra-low temperature

International journal of hydrogen energy, 2013-07, Vol.38 (20), p.8328-8341

2013

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Enhancement of the selectivity of MXenes (M2C, M = Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and -separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp08622a

2018-02

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Investigation of the structural stability of Co 2NiGa shape memory alloys via ab initio methods

Acta materialia, 2010, Vol.58 (16), p.5220-5231

2010

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Stabilization of bcc Mg in Thin Films at Ambient Pressure: Experimental Evidence and ab initio Calculations

Materials research letters, 2013-09, Vol.1 (3), p.161-167

2013

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Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

Journal of physical chemistry. C, 2018-07, Vol.122 (26), p.14678-14690

2018

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Promoting Electrochemical Performance of Ti3C2O2 MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

ACS applied materials & interfaces, 2021-12, Vol.13 (48), p.57306-57316

2021

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Exploring Mo2B MBene as a high-capacity anode material for multi-valent metal-ion batteries: Insights from first-principles calculations

Colloids and surfaces. A, Physicochemical and engineering aspects, 2025-01, Vol.704, p.135531, Article 135531

2025

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Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N2O reduction by CO: a theoretical study

RSC advances, 2018-01, Vol.8 (40), p.22322-22330

2018

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Solvent effects in integrated reaction-separation process of liquid-phase hydrogenation of furfural to furfuryl alcohol over CuAl2O4 catalysts

Catalysis communications, 2022-09, Vol.169, p.106468, Article 106468

2022

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A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study

Applied surface science, 2019-04, Vol.473, p.820-827

2019

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Facet-dependent catalytic activity of anatase TiO2 for the selective catalytic reduction of NO with NH3: A dispersion-corrected density functional theory study

Applied catalysis. A, General, 2021-08, Vol.623, p.118250, Article 118250

2021

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Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium–Gold Alloy Catalyst

Organometallics, 2020-02, Vol.39 (4), p.528-537

2020

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Complete catalytic cycle of NO decomposition on a silicon-doped nitrogen-coordinated graphene: Mechanistic insight from a DFT study

Applied surface science, 2020-04, Vol.508, p.145255, Article 145255

2020

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Theoretical screening of single-atom catalysts (SACs) on Mo2TiC2O2 MXene for methane activation

Journal of colloid and interface science, 2025-02, Vol.679 (Pt A), p.1026-1035

2025

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Gas sensing properties of palladium-modified zinc oxide nanofilms: A DFT study

Applied surface science, 2021-04, Vol.544, p.148868, Article 148868

2021

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Optimization of Metal–Support Cooperation for Boosting the Performance of Supported Gold Catalysts for the Borylation of C–O and C–N Bonds

Journal of the American Chemical Society, 2024-10, Vol.146 (40), p.27528-27541

2024

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Unraveling selectivity in non-noble metal-catalyzed hydrogenation of 5-hydroxymethylfurfural (HMF) through mechanistic insights

Journal of catalysis, 2024-06, Vol.434, p.115531, Article 115531

2024

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Theoretical insight into the interaction on Ni and Cu surfaces for HMF hydrogenation: a density functional theory study

New journal of chemistry, 2021-11, Vol.45 (46), p.21543-21552

2021

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Enhancing V 2 O 5 Cathode Performance through Heterostructure Engineering with the Ti 3 C 2 O 2 MXene: A Computational Study

Journal of physical chemistry. C, 2024-07, Vol.128 (26), p.10774-10783

2024

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Enhancing V2O5 Cathode Performance through Heterostructure Engineering with the Ti3C2O2 MXene: A Computational Study

Journal of physical chemistry. C, 2024-07, Vol.128 (26), p.10774-10783

2024

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Enhancement of the selectivity of MXenes (M 2 C, M = Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and -separation

Ab-initio calculations of the elastic and finite-temperature thermodynamic properties of niobium- and magnesium hydrides

Investigation of interfaces in Mg/Nb multilayer thin films

Size and stress dependent hydrogen desorption in metastable Mg hydride films

Investigation of the structural stability of Co2NiGa shape memory alloys via ab initio methods

Hydrogen sorption in orthorhombic Mg hydride at ultra-low temperature

Enhancement of the selectivity of MXenes (M2C, M = Ti, V, Nb, Mo) via oxygen-functionalization: promising materials for gas-sensing and -separationElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp08622a

Investigation of the structural stability of Co 2NiGa shape memory alloys via ab initio methods

Stabilization of bcc Mg in Thin Films at Ambient Pressure: Experimental Evidence and ab initio Calculations

Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

Promoting Electrochemical Performance of Ti3C2O2 MXene-Based Electrodes of Alkali-Ion Batteries via S Doping: Theoretical Insight

Exploring Mo2B MBene as a high-capacity anode material for multi-valent metal-ion batteries: Insights from first-principles calculations

Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N2O reduction by CO: a theoretical study

Solvent effects in integrated reaction-separation process of liquid-phase hydrogenation of furfural to furfuryl alcohol over CuAl2O4 catalysts

A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study

Facet-dependent catalytic activity of anatase TiO2 for the selective catalytic reduction of NO with NH3: A dispersion-corrected density functional theory study

Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium–Gold Alloy Catalyst

Complete catalytic cycle of NO decomposition on a silicon-doped nitrogen-coordinated graphene: Mechanistic insight from a DFT study

Theoretical screening of single-atom catalysts (SACs) on Mo2TiC2O2 MXene for methane activation

Gas sensing properties of palladium-modified zinc oxide nanofilms: A DFT study

Optimization of Metal–Support Cooperation for Boosting the Performance of Supported Gold Catalysts for the Borylation of C–O and C–N Bonds

Unraveling selectivity in non-noble metal-catalyzed hydrogenation of 5-hydroxymethylfurfural (HMF) through mechanistic insights

Theoretical insight into the interaction on Ni and Cu surfaces for HMF hydrogenation: a density functional theory study

Enhancing V 2 O 5 Cathode Performance through Heterostructure Engineering with the Ti 3 C 2 O 2 MXene: A Computational Study

Enhancing V2O5 Cathode Performance through Heterostructure Engineering with the Ti3C2O2 MXene: A Computational Study

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