Theoretical modeling of electrochemical proton-coupled electron transfer
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Dynamics of heterogeneous catalytic processes at operando conditions
The rational design of high-performance catalysts is hindered by the lack of knowledge of
the structures of active sites and the reaction pathways under reaction conditions, which can …
the structures of active sites and the reaction pathways under reaction conditions, which can …
Confinement catalysis of a single atomic vacancy assisted by aliovalent ion do** enabled efficient NO electroreduction to NH 3
The electrocatalytic NO reduction reaction (NORR) to NH3 is emerging for simultaneous
harmful NO removal and valuable NH3 synthesis. However, usually NO-to-NH3 efficiency …
harmful NO removal and valuable NH3 synthesis. However, usually NO-to-NH3 efficiency …
Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis
Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale
factors, ranging from the catalysts' local morphology to the presence of high adsorbate …
factors, ranging from the catalysts' local morphology to the presence of high adsorbate …
Unveiling potential dependence in NO electroreduction to ammonia
Recently, electrochemical NO reduction (eNORR) to ammonia has attracted enormous
research interests due to the dual benefits in ammonia synthesis and denitrification fields …
research interests due to the dual benefits in ammonia synthesis and denitrification fields …
Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia
C He, J Wang, L Fu, C Zhao, J Huo - Chinese Chemical Letters, 2022 - Elsevier
Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the
elimination of smog and energy conversion. In this work, the feasibility of the application of …
elimination of smog and energy conversion. In this work, the feasibility of the application of …
First-principles mechanistic study on nitrate reduction reactions on copper surfaces: Effects of crystal facets and pH
As a beneficial technology for nitrate removal and ammonia synthesis, electrocatalytic nitrate
reduction reaction (NO 3 RR) has received much attention in experimental and theoretical …
reduction reaction (NO 3 RR) has received much attention in experimental and theoretical …
Direct electro-synthesis of valuable C= N compound from NO
Cyclohexanone oxime (CHO), a key C= N organic compound in the manufacture of nylon 6,
is conventionally synthesized via a multistep process that consumes expensive NH 3 and H …
is conventionally synthesized via a multistep process that consumes expensive NH 3 and H …
Nitric oxide reduction reaction for efficient ammonia synthesis on topological nodal-line semimetal Cu 2 Si monolayer
It is imperative to remove NO from the exhausted gas, and an electrochemical NH3
synthesis via N2 reduction still suffers from low activity and selectivity. It is of interest that …
synthesis via N2 reduction still suffers from low activity and selectivity. It is of interest that …
Tailoring Local Chemical Ordering via Elemental Tuning in High-Entropy Alloys
Due to the large multi-elemental space desired for property screening and optimization, high-
entropy alloys (HEAs) hold greater potential over conventional alloys for a range of …
entropy alloys (HEAs) hold greater potential over conventional alloys for a range of …