The increasing energy demand and technological advancements contribute to
environmental and energy crises. Addressing these challenges requires exploring …

Graphyne (GY) and graphdiyne (GDY) have properties including unique sp-and sp2-hybrid
carbon atomic structures, natural non-zero band gaps, and highly conjugated π electrons …

In a recent while, heterostructured nanomaterials have shown great potential for highly
sensitive and selective gas sensing applications. Herein, CeO 2–ZrO 2 nanocomposites …

Detecting As 3+ in urban and industrial wastewater is of paramount importance for
maintaining public health. Density functional theory can be utilized to investigate the …

We conducted a DFT study of the B2N monolayer pairing with the O-containing volatile
organic compounds (O-containing VOCs) in exhaled breath, viz. acetone, ethanol, methanol …

During ultra-precision processing of potassium dihydrogen phosphate (KDP) crystals,
various macro-structural surface defects are inevitably introduced, but there is no monotonic …

Layer materials anchored with transition-metal (TM) single atom is a typical catalyst model
for many applications. Recent studies reveal that boron-graphdiyne (BGDY) has unique …

Two-dimensional (2D) materials from the carbon family, including γ-graphyne, holey
graphyne, and biphenylene, are expected to exhibit remarkable properties such as …

Pressure swing adsorption (PSA) is a cost-effective and efficient method for oxygen
production. It is crucial to improve the adsorption capacity of zeolite adsorbent material to …

In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically
H2S, SO2, and CS2, on a pentagonal BCP nanosheet (referred to as penta-BCP) using …