Search Results - "Adit Maark, Tuhina"

Understanding Strain and Ligand Effects in Hydrogen Evolution over Pd(111) Surfaces by Adit Maark, Tuhina, Peterson, Andrew A

“…Pseudomorphic catalytic systems can exhibit enhanced or inhibited activity relative to the pure surface parent metal, based on a combination of strain and…”
Get full text

Toward a Janus Cluster: Regiospecific Decarboxylation of Ag44(4-MBA)30@Ag Nanoparticles by Chakraborty, Indranath, Som, Anirban, Adit Maark, Tuhina, Mondal, Biswajit, Sarkar, Depanjan, Pradeep, Thalappil

“…The ligand shell structure of the aspicule Ag44(4-MBA)30 (MBA: mercapto­benzoic acid, in the thiolate form) was modified in a precise, site-specific manner…”
Get full text

Scandium-Decorated MOF‑5 as Potential Candidates for Room-Temperature Hydrogen Storage: A Solution for the Clustering Problem in MOFs by Dixit, Mudit, Adit Maark, Tuhina, Ghatak, Kamalika, Ahuja, Rajiv, Pal, Sourav

“…Transition-metal-based systems show promising binding energy for hydrogen storage but suffer from clustering problem. The effect of light transition metal (M =…”
Get full text

Strain in Catalysis: Rationalizing Material, Adsorbate, and Site Susceptibilities to Biaxial Lattice Strain by Zeng, Cheng, Adit Maark, Tuhina, Peterson, Andrew A.

“…The binding strengths of reaction intermediates on a surface are often the principal descriptors of the effectiveness of heterogeneous catalysts. Although…”
Get full text

The Influence of Elastic Strain on Catalytic Activity in the Hydrogen Evolution Reaction by Yan, Kai, Maark, Tuhina Adit, Khorshidi, Alireza, Sethuraman, Vijay A., Peterson, Andrew A., Guduru, Pradeep R.

“…Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled…”
Get full text

Enhancing CO2 Electroreduction by Tailoring Strain and Ligand Effects in Bimetallic Copper–Rhodium and Copper–Nickel Heterostructures by Adit Maark, Tuhina, Nanda, B. R. K

“…We show how epitaxially grown Cu–Rh and Cu–Ni heterostructures exploit the strain effect, due to the lattice mismatch, and the ligand effect, arising from the…”
Get full text

Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5 by Dixit, Mudit, Maark, Tuhina Adit, Pal, Sourav

“…The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by…”
Get full text

A model study of effect of M = Li+ , Na +, Be2+, Mg2+, and Al3+ ion decoration on hydrogen adsorption of metal-organic framework-5 by TUHINA ADIT MAARK, PAL, Sourav

Get full text

CO and CO2 Electrochemical Reduction to Methane on Cu, Ni, and Cu3Ni (211) Surfaces by Adit Maark, Tuhina, Nanda, B. R. K

“…The electrocatalytic properties of Cu, Ni, and Cu0.75Ni0.25 alloy are investigated for CO and CO2 reduction to methane by density functional calculations. We…”
Get full text

Cluster-Mediated Crossed Bilayer Precision Assemblies of 1D Nanowires by Som, Anirban, Chakraborty, Indranath, Maark, Tuhina Adit, Bhat, Shridevi, Pradeep, Thalappil

“…Highly organized crossed bilayer assemblies of nanowires (NWs) are made using directed hydrogen bonding between the protecting ligand shells of atomically…”
Get full text

Structural, electronic and thermodynamic properties of Al- and Si-doped α-, γ-, and β-MgH2: Density functional and hybrid density functional calculations by Adit Maark, Tuhina, Hussain, Tanveer, Ahuja, Rajeev

“…In this work, we present a detailed study of Al- and Si-doped α-, γ-, and β-MgH2 phases using the gradient corrected density functional GGA-PBE and the hybrid…”
Get full text

Ab initio study of lithium-doped graphane for hydrogen storage by Hussain, Tanveer, Pathak, Biswarup, Adit Maark, Tuhina, Moyses Araujo, Carlos, Scheicher, Ralph H, Ahuja, Rajeev

“…Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for…”
Get full text

Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material by Hussain, Tanveer, Adit Maark, Tuhina, De Sarkar, Abir, Ahuja, Rajeev

“…Hydrogen storage capacity, stability, bonding mechanism, and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been…”
Get full text

Pure and Li-doped NiTiH: Potential anode materials for Li-ion rechargeable batteries by Qian, Zhao, De Sarkar, Abir, Adit Maark, Tuhina, Jiang, Xue, Deshpande, Mrinalini D., Bououdina, Mohamed, Ahuja, Rajeev

“…Pure and Li-doped NiTiH hydrides have been explored for their potential applications as anode materials for Li-ion batteries using density functional theory…”
Get full text

Screening study of light-metal and transition-metal-doped NiTiH hydrides as Li-ion battery anode materials by Qian, Zhao, Jiang, Xue, De Sarkar, Abir, Maark, Tuhina Adit, Deshpande, Mrinalini D., Bououdina, Mohamed, Johansson, Börje, Ahuja, Rajeev

“…Here we have investigated systematically the effects of various light-metals (Mg, Al) and transition-metals (V, Cr, Mn, Fe, Co, Cu, Zn) on the electrochemical…”
Get full text

Improvement in the desorption of H2 from the MgH2 (110) surface by means of doping and mechanical strain by Sun, Weiwei, Hussain, Tanveer, De Sarkar, Abir, Maark, Tuhina Adit, Luo, Wei, Ahuja, Rajeev

“…•The effects of strain and doping on MgH2 (110) surface have been investigated.•The strain applied along the X direction induces more prominent effects than…”
Get full text

Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations by Hussain, Tanveer, Maark, Tuhina Adit, Pathak, Biswarup, Ahuja, Rajeev

“…This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of…”
Get full text

The Influence of Elastic Strain on Catalytic Activity in the Hydrogen Evolution Reaction by Yan, Kai, Maark, Tuhina Adit, Khorshidi, Alireza, Sethuraman, Vijay A., Peterson, Andrew A., Guduru, Pradeep R.

“…Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled…”
Get full text

The Influence of Elastic Strain on Catalytic Activity Towards the Hydrogen Evolution Reaction by Yan, Kai, Maark, Tuhina Adit, Khorshidi, Alireza, Sethuraman, Vijay A, Peterson, Andrew, Guduru, Pradeep R

“…Angewandte Chemie International Edition, 55, 6175-6181, 2016 Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for…”
Get full text

Enhancing CO 2 Electroreduction by Tailoring Strain and Ligand Effects in Bimetallic Copper–Rhodium and Copper–Nickel Heterostructures by Adit Maark, Tuhina, Nanda, B. R. K.

Get full text