CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study
نویسندگان
چکیده
منابع مشابه
Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...
متن کاملThe impact of chronic hemodialysis on QT dispersion corrected QTdispersion and maximum QT-dispersion
Introduction: Sudden cardiac death is common in patients on hemodialysis and may occur in the immediate postdialysis period when ventricular premature complexes are common. QT dispersion reflecting hetovogelity in ventricle repolarization has been used for predicting patients with risk of malignant arrhythmia and sudden death. The purpose of the study was to assess the effect of hemodialysis on...
متن کاملTailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study.
A series of buckybowls with different sizes and structures have been tested as potential receptors of fullerenes C60, C70 and C40. Among these bowls are corannulene (C20H10), sumanene (C21H12), pinakene (C28H14), hemifullerene (C30H12), circumtrindene (C36H12), pentaindenocorannulene (C50H20) and bowl-shaped hexabenzocoronene derivatives. An exhaustive study, taking into account different orien...
متن کاملDispersion corrected RPBE studies of liquid water.
The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have been described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first pri...
متن کاملAdsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study
Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory (DFT) calculations of the adsorption of thiophene and the direct desulfurization reaction pathways on the (001), (011), and (111) surfaces of layered FeS. The fundamental aspects of the thiophene adsorption, including the initial adsorpti...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2016
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.5b10431