Ethanol synthesis from syngas over Cu(Pd)-doped Fe(100): a systematic theoretical investigation

CO Dissociation Mechanism on Pd-Doped Fe(100): Comparison with Cu/Fe(100)

(2017) Wei Wang et al.   Journal of Physical Chemistry C

Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

(2017) Meng-Ru Li et al.   Catalysis Science & Technology

Effect of impregnation sequence on performance of SiO 2 supported Cu-Fe catalysts for higher alcohols synthesis from syngas

(2016) Chao Sun et al.   CATALYSIS COMMUNICATIONS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Investigation of Fe–Cu Bimetallic Catalysts for CO2 Hydrogenation

(2016) Xiaowa Nie et al.   Journal of Physical Chemistry C

Effects of Cu/Fe ratio on structure and performance of attapulgite supported CuFeCo-based catalyst for mixed alcohols synthesis from syngas

(2015) Haijun Guo et al.   APPLIED CATALYSIS A-GENERAL

First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface

(2015) Ivo A. W. Filot et al.   ACS Catalysis

Copper–iron supported bimodal pore catalyst and its application for higher alcohols synthesis

(2014) Mingyue Ding et al.   CATALYSIS TODAY

Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces

(2014) Fahdzi Muttaqien   JOURNAL OF CHEMICAL PHYSICS

Copper Promotion in CO Adsorption and Dissociation on the Fe(100) Surface

(2014) Xinxin Tian et al.   Journal of Physical Chemistry C

CO Activation Pathways of Fischer–Tropsch Synthesis on χ-Fe5C2 (510): Direct versus Hydrogen-Assisted CO Dissociation

(2014) Thanh Hai Pham et al.   Journal of Physical Chemistry C

Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations

(2014) Tao Wang et al.   ACS Catalysis

Unsupported CuFe bimetallic nanoparticles for higher alcohol synthesis via syngas

(2013) Kang Xiao et al.   CATALYSIS COMMUNICATIONS

Insights into the mechanism of ethanol formation from syngas on Cu and an expanded prediction of improved Cu-based catalyst

(2013) Riguang Zhang et al.   JOURNAL OF CATALYSIS

CO Dissociation Mechanism on Cu-Doped Fe(100) Surfaces

(2013) Yonghui Zhao et al.   Journal of Physical Chemistry C

Long-Chain Terminal Alcohols through Catalytic CO Hydrogenation

(2013) Yizhi Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab-Initio calculations of the CO adsorption and dissociation on substitutional Fe-Cu surface alloys relevant to Fischer-Tropsch Synthesis:bcc-(Cu)Fe(100) andfcc-(Fe)Cu(100)

(2013) MohammadReza Elahifard et al.   SURFACE AND INTERFACE ANALYSIS

Catalytic conversion of syngas to mixed alcohols over CuFe-based catalysts derived from layered double hydroxides

(2013) Wa Gao et al.   Catalysis Science & Technology

Higher alcohol synthesis over Cu-Fe composite oxides with high selectivity to C2+OH

(2013) Zhenghong Bao et al.   Journal of Energy Chemistry

Catalytic conversion of syngas to mixed alcohols over Zn-Mn promoted Cu-Fe based catalyst

(2012) Yongwu Lu et al.   APPLIED CATALYSIS A-GENERAL

CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment

(2012) Felix Studt et al.   JOURNAL OF CATALYSIS

Fe5C2 Nanoparticles: A Facile Bromide-Induced Synthesis and as an Active Phase for Fischer–Tropsch Synthesis

(2012) Ce Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and catalytic performance of alumina-supported copper–cobalt catalysts for carbon monoxide hydrogenation

(2011) Jingjuan Wang et al.   JOURNAL OF CATALYSIS

Effect of component interaction on the activity of Co/CuZnO for CO hydrogenation

(2011) Xunhua Mo et al.   JOURNAL OF CATALYSIS

The synthesis of hydrocarbons and oxygenates during CO hydrogenation on CoCuZnO catalysts: Analysis at the site level using multiproduct SSITKA

(2011) Yu-Tung Tsai et al.   JOURNAL OF CATALYSIS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Heterogeneous Catalytic Conversion of Dry Syngas to Ethanol and Higher Alcohols on Cu-Based Catalysts

(2011) Mayank Gupta et al.   ACS Catalysis

How to Conceptualize Catalytic Cycles? The Energetic Span Model

(2010) Sebastian Kozuch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

(2010) Donghai Mei et al.   JOURNAL OF CATALYSIS

Ab Initio Study of CO Hydrogenation to Oxygenates on Reduced Rh Terraces and Stepped Surfaces

(2010) Neeti Kapur et al.   Journal of Physical Chemistry C

Development of cobalt–copper nanoparticles as catalysts for higher alcohol synthesis from syngas

(2009) Nachal Devi Subramanian et al.   CATALYSIS TODAY

Insight into CH4Formation in Iron-Catalyzed Fischer−Tropsch Synthesis

(2009) Chun-Fang Huo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Ethanol Synthesis from Syngas on Rh(111)

(2009) YongMan Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Review of Recent Literature to Search for an Efficient Catalytic Process for the Conversion of Syngas to Ethanol

(2008) Velu Subramani et al.   ENERGY & FUELS

Fe-promotion of supported Rh catalysts for direct conversion of syngas to ethanol

(2008) M HAIDER et al.   JOURNAL OF CATALYSIS

Plane-Wave DFT Investigations of the Adsorption, Diffusion, and Activation of CO on Kinked Fe(710) and Fe(310) Surfaces

(2008) Dan C. Sorescu   Journal of Physical Chemistry C