Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOxby NH3over Cu-SAPO-34
نویسندگان
چکیده
منابع مشابه
New insight into selective catalytic reduction of nitrogen oxides by ammonia over H-form zeolites: a theoretical study.
Density functional theory calculations were carried out to investigate the reaction mechanism of selective catalytic reduction of nitrogen oxides by ammonia in the presence of oxygen at the Brønsted acid sites of H-form zeolites. The Brønsted acid site of H-form zeolites was modeled by an aluminosilicate cluster containing five tetrahedral (Al, Si) atoms. A low-activation-energy pathway for the...
متن کاملDensity-functional theory study of the catalytic oxidation of CO over transition metal surfaces
In recent years, due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ‘simple’ chemical reactions at surfaces. We have carried out such studies for the catalytic oxidation of CO at transition metal surfaces, in particular, at the ruthenium surface for which unusual behavior compared to other transition met...
متن کاملthe effect of consciousness raising (c-r) on the reduction of translational errors: a case study
در دوره های آموزش ترجمه استادان بیشتر سعی دارند دانشجویان را با انواع متون آشنا سازند، درحالی که کمتر به خطاهای مکرر آنان در متن ترجمه شده می پردازند. اهمیت تحقیق حاضر مبنی بر ارتکاب مکرر خطاهای ترجمانی حتی بعد از گذراندن دوره های تخصصی ترجمه از سوی دانشجویان است. هدف از آن تاکید بر خطاهای رایج میان دانشجویان مترجمی و کاهش این خطاها با افزایش آگاهی و هوشیاری دانشجویان از بروز آنها است.از آنجا ک...
15 صفحه اولThe Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study
Large-scale density functional theory calculations (DFT) found various types of binding of an unsaturated hydrocarbon (C2H2 and C2H4) to a ZSM-5 zeolite extraframework copper cation. We employed the DFT calculations based on the B3LYP functional to obtain local minima of an unsaturated hydrocarbon adsorbed on one or two copper cations embedded inside ZSM-5, and then compared their stabilization...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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: ACS Catalysis
سال: 2016
ISSN: 2155-5435,2155-5435
DOI: 10.1021/acscatal.6b01449