Search
Search Results
-
A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption
Using density functional theory, the structural and electronic configuration of transition metal atom (Co, Cr, Cu, Mn, Mo, and Nb)-doped BiFeO 3 (BFO)...
-
Mn-MOF catalyzed multi-site atom transfer radical polymerization electrochemical sensing of miRNA-21
A green electrochemical biosensor was developed based on metal-organic framework (MOF)-catalyzed atom transfer radical polymerization (ATRP) for...
-
Adsorption profiles of chlorinated industrial gases on metal (Cu, Mn and Ni) doped fullerenes using DFT, QTAIM and NCI analysis
Nano-clusters are surface-active materials that have sparked a lot of attention among scientists in chemical research. It has found application in...
-
Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111)
We have used density functional theory calculations to study the sequential adsorption of hydrogen on Pd and Pt atomic site catalysts such as...
-
Efficient nitrate electroreduction over Mn-doped Cu catalyst via regulating N-containing intermediates adsorption configuration
The electrochemical reduction of NO 3 − to NH 3 holds promise for economic and environmental benefits, presenting an energy-efficient alternative to the...
-
Theoretical Investigation of Hydrogen Adsorption and Hydrogen Spillover on Graphene Monolayer-Supported Single Transitional Metal Atoms
Graphene-based nanostructures loaded with transitional metallic atoms have been identified as promising materials for hydrogen storage. In this...
-
A Supported Metal Dual-Atom Site Catalyst for Oxygen Reduction: A First-Principles Study
AbstractDual-atom site catalysts with the adjacent metal atomic sites can cooperatively catalyze oxygen reduction reaction (ORR), showing great...
-
On the CO\(_{2}\) adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study
ContextRecent advances in nanomaterial synthesis and characterization have led to exploring novel 2D materials. The biphenylene network (BPN) is a...
-
Understanding the direct methane conversion to oxygenates on graphene-supported single 3d metal atom catalysts
Direct methane conversion to value-added oxygenate products is an important approach for the effective utilization of CH 4 . However, selective C─H...
-
Examining O\(_{2}\) adsorption on pristine and defective popgraphene sheets: A DFT study
ContextPopgraphene (PopG) is a two-dimensional carbon-based material with fused pentagonal and octagonal rings. Like graphene, it exhibits a metallic...
-
Single-Atom Catalyst for Electrochemical Water Splitting
This chapter provides an in-depth exploration of single-atom catalysts (SACs) for electrochemical water splitting. We compare and contrast the...
-
Construction of poly-iodine aromatic carboxylate Mn/Co frameworks and iodine adsorption behavior
Two poly-iodine aromatic tricarboxylate complexes: {(Me 2 NH 2 )[Mn(TIBTC)(2, 2'-bipy)(H 2 O)]} n ( 1 ) and {(Me 2 NH 2 )[Co(TIBTC)(DMA)]} n ( 2 ) (DMA = N , N -dimethy...
-
Epoxidation of O2 and C3H6 on M1/PTA Single-Atom Catalyst: Theory and Calculation Simulations
Density functional theory (DFT) computational studies of a series of single-atom catalysts (SACs).
Geometry of M 1 /PTA (M 1 = Mn, Fe, Co, Ru, Rh, Pd,...
-
Nickel dual-atom sites for electrochemical carbon dioxide reduction
Dual-atom catalysts, combining single-atom catalysts and metal alloys, are promising electrocatalysts for CO 2 reduction but are limited by sluggish CO
-
NO2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective LaFeO3 (010) surface
The first-principle calculations were performed to study the NO 2 adsorption behaviors on the intrinsic, B-site doped, and oxygen vacancy defective...
-
First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst
ContextHydrogen sulfide gas poses significant risks to both human health and the environment, with the potential to induce respiratory and...
-
Hierarchical pores in degradable polymer-based aerogel for CO\(_2\) adsorption
Gas adsorption materials, such as active carbon and zeolite, are known to cause second pollution after being used, due to their non-degradability. In...
-
Atom Do** Engineering of Transition Metal Phosphides for Hydrogen Evolution Reactions
Transition metal phosphides (TMPs) have attracted attention in electrocatalytic hydrogen production because of their multiple active sites,...
-
Regulating the Oxygen Affinity of Single Atom Catalysts by Dual-atom Design for Enhanced Oxygen Reduction Reaction Activity
This work chooses Cu/Fe single-atom catalysts(SACs) with weak/strong oxygen affinity to clarify the effect of dual-atom configuration on oxygen...
-
Reversible lewisite adsorption/desorption on the transition-metal-doped graphene: first-principle calculations
Arsenical compound lewisite was developed as a potent chemical warfare agent in the blister agent class and later abandoned in the war areas....
