[HTML][HTML] Synergy of carbon capture, waste heat recovery and hydrogen production for industrial decarbonisation

Z Wang, Z Huang, Y Huang, C Wittram… - Energy Conversion and …, 2024 - Elsevier
Industry is the biggest sector of energy consumption and greenhouse gas emissions, whose
decarbonisation is essential to achieve the Sustainable Development Goals. Carbon …

Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet-a first-principles investigation

V Nagarajan, R Bhuvaneswari… - Journal of Molecular …, 2023 - Elsevier
In the present work, we deployed a novel orthorhombic germanane nanosheet (ortho-GeNS)
as a sensing material to detect camphene and eucalyptol molecules, the indoor air …

The Olympicenyl Radical and Its Derivatives

Q **ang, L Ye, L Ma, Z Sun - ChemPlusChem, 2024 - Wiley Online Library
The olympicenyl radical (OR) has long been a fascinating spin doublet hydrocarbon radical
that evoked theoretical and experimental research interests, but the chemistry of olympicenyl …

Sensing ability of carbon nitride (C6N8) for the detection of carbon monoxide (CO) and carbon dioxide (CO2)

N Naseem, F Tariq, Y Malik, WA Zahid… - Sensors and Actuators A …, 2024 - Elsevier
Abstract Carbon nitride (C 6 N 8) is explored as an adsorption material for harmful industrial
gases such as carbon monoxide (CO) and carbon dioxide (CO 2). The complexation of CO …

Adsorption behavior and sensing properties of toxic gas molecules onto PtnBe (n= 5, 7, 10) clusters: a DFT benchmark study

S Kaviani, II Piyanzina, OV Nedopekin… - Materials Today …, 2022 - Elsevier
The adsorption characteristics of some toxic gas molecules (CO, SO, NO, NH 3, PH 3, CH 4,
and O 3) onto Pt n Be (n= 5, 7, 10) cluster were scrutinized using density functional theory …

A graphene-like BeS monolayer as a promising gas sensor material with strain and electric field induced tunable response: a first-principles study

A Zaman, R Shahriar, SMT Hossain, MR Akhond… - RSC …, 2023 - pubs.rsc.org
A comprehensive investigation of the gas sensing potential of BeS monolayer has been
conducted using DFT calculations. Twelve common pollutant gases: NH3, NO2, NO, CO …

Unveiling the unique properties of carbon nitride (C6N8) monolayer as a novel flexible sensor for hydrogen cyanide and hydrogen fluoride: a DFT study

Y Malik, N Naseem, F Tariq, K Ayub, SA Alsalhi… - Diamond and Related …, 2024 - Elsevier
Surge for the advancement of sensor that accurately and selectively detect toxic materials
particularly cyanides and fluorides, is expanding every day. Herein, we analyze the sensing …

Machine learning and DFT investigation of CO, CO 2 and CH 4 adsorption on pristine and defective two-dimensional magnesene

S Thomas, F Mayr, AK Madam… - Physical Chemistry …, 2023 - pubs.rsc.org
Adsorption study of environmentally toxic small gas molecules on two-dimensional (2D)
materials plays a significant role in analyzing the performance of sensors. In this work …

Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation

M Aetizaz, F Ullah, S Sarfaraz, T Mahmood, K Ayub - RSC advances, 2023 - pubs.rsc.org
Formaldehyde, a volatile organic compound (VOC) released by building and decoration
materials, has many applications in the chemical feedstock industry. Excessive release of …

Sensing response of pentagonal B2C nanosheet towards VOCs: a study combining DFT and molecular dynamics simulations

R Rahimi, M Solimannejad - Chemical Physics, 2023 - Elsevier
The adsorbing and sensing behavior of the volatile organic compounds (VOCs), eg,
formaldehyde, acetaldehyde, acetone, methanol, ethanol, ethylene oxide, and propylene …