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Now showing items 11-20 of 34
The effect of doping MoSe2 by clusters of noble metals on its adsorption for NH3
(
Elsevier
, 2022 , Article)
The development of industrial activities is associated with negative impacts on the quality of the environment including emission of hazardous gases. Therefore, it is critical to produce sensitive and selective gas detectors ...
Density functional theory study on the catalytic dehydrogenation of methane on MoO3 (010) surface
(
Elsevier
, 2022 , Article)
Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, ...
Synthesis and performance evaluation of poly (acrylamide-co-malonic acid) as FeS scale inhibitor: experimental and theoretical investigations
(
Institute for Ionics
, 2023 , Article)
This article reports on poly (acrylamide-co-malonic acid) and poly(AM-co-MAc) copolymers that inhibit the iron sulfide scale. The iron sulfide scale is considered as one of the most challenging oilfield scales to dissolve ...
Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation
(
Elsevier Ltd
, 2021 , Article)
The objective of this work is to seek a highly sensitive gas sensor for the detection of sulfur dioxide (SO2) by investigating the impacts of passivation as well as metal doping of armchair-edge graphene nanoribbon (AGNR) ...
Computational study on oxynitride perovskites for CO2 photoreduction
(
Elsevier Ltd
, 2016 , Article)
The photocatalytic conversion of CO2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the ...
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
(
Elsevier B.V.
, 2019 , Article)
Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ...
Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds
(
Elsevier B.V.
, 2021 , Article)
This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-o ...
A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
(
Elsevier Inc.
, 2013 , Article)
Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure ...
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
(
Elsevier B.V.
, 2021 , Article)
In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...
A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
(
Elsevier B.V.
, 2018 , Article)
This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ...