Chemical reactions on surfaces for applications in catalysis, gas sensing, adsorption-assisted desalination and Li-ion batteries: opportunities and challenges for surface science

The study of chemical processes on solid surfaces is a powerful tool to discover novel physicochemical concepts with direct implications for processes based on chemical reactions at surfaces, largely exploited by industry. Recent upgrades of experimental tools and computational capabilities, as well as the advent of two-dimensional materials, have opened new opportunities and challenges for surface science. In this Perspective, we highlight recent advances in application fields strictly connected to novel concepts emerging in surface science. Specifically, we show for selected case-study examples that surface oxidation can be unexpectedly beneficial for improving the efficiency in electrocatalysis (the hydrogen evolution reaction and oxygen evolution reaction) and photocatalysis, as well as in gas sensing. Moreover, we discuss the adsorption-assisted mechanism in membrane distillation for seawater desalination, as well as the use of surface-science tools in the study of Li-ion batteries. In all these applications, surface-science methodologies (both experimental and theoretical) have unveiled new physicochemical processes, whose efficiency can be further tuned by controlling surface phenomena, thus paving the way for a new era for the investigation of surfaces and interfaces of nanomaterials. In addition, we discuss the role of surface scientists in contemporary condensed matter physics, taking as case-study examples specific controversial debates concerning unexpected phenomena emerging in nanosheets of layered materials, solved by adopting a surface-science approach. © the Owner Societies 2020

Charge Redistribution Mechanisms in SnSe2Surfaces Exposed to Oxidative and Humid Environments and Their Related Influence on Chemical Sensing

Tin diselenide (SnSe2) is a van der Waals semiconductor, which spontaneously forms a subnanometric SnO2 skin once exposed to air. Here, by means of surface-science spectroscopies and density functional theory, we have investigated the charge redistribution at the SnO2-SnSe2 heterojunction in both oxidative and humid environments. Explicitly, we find that the work function of the pristine SnSe2 surface increases by 0.23 and 0.40 eV upon exposure to O2 and air, respectively, with a charge transfer reaching 0.56 e-/SnO2 between the underlying SnSe2 and the SnO2 skin. Remarkably, both pristine SnSe2 and defective SnSe2 display chemical inertness toward water, in contrast to other metal chalcogenides. Conversely, the SnO2-SnSe2 interface formed upon surface oxidation is highly reactive toward water, with subsequent implications for SnSe2-based devices working in ambient humidity, including chemical sensors. Our findings also imply that recent reports on humidity sensing with SnSe2 should be reinterpreted, considering the pivotal role of the oxide skin in the interaction with water molecules. ©PID2019-109525RB-I00; Horizon 2020 Framework Programme, H2020: 730872; Ministerio de Economía y Competitividad, MINECO: CEX2018-000805-M, E12H1800010001; Ministero dell’Istruzione, dell’Università e della Ricerca, MIUR; Ministry of Education and Science of the Russian Federation, Minobrnauka: FEUZ-2020-0060This work has been partially supported by the Spanish Ministerio de Ciencia e Innovación under Project PID2019-109525RB-I00. D.F. acknowledges financial support from the Spanish Ministry of Economy and Competitiveness, through the “María de Maeztu” Programme for Units of Excellence in R&D (CEX2018-000805-M). D.F. and A.A.T. acknowledge the project CALIPSOplus under Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. A.P. and G.D. acknowledge the CERIC–ERIC Consortium for the access to the Nanospectroscopy facility and financial support. G.D. acknowledges funding of a Ph.D. fellowship from PON Ricerca e Innovazione 2014–2020 (Project E12H1800010001) by the Italian Ministry of University and Research (MIUR). D.W.B. acknowledges the support by the Ministry of Science and Higher Education of the Russian Federation (through the basic part of the government mandate, Project No. FEUZ-2020-0060)

Identifying hazardousness of sewer pipeline gas mixture using classification methods: a comparative study

In this work, we formulated a real-world problem related to sewer pipeline gas detection using the classification-based approaches. The primary goal of this work was to identify the hazardousness of sewer pipeline to offer safe and non-hazardous access to sewer pipeline workers so that the human fatalities, which occurs due to the toxic exposure of sewer gas components, can be avoided. The dataset acquired through laboratory tests, experiments, and various literature sources was organized to design a predictive model that was able to identify/classify hazardous and non-hazardous situation of sewer pipeline. To design such prediction model, several classification algorithms were used and their performances were evaluated and compared, both empirically and statistically, over the collected dataset. In addition, the performances of several ensemble methods were analyzed to understand the extent of improvement offered by these methods. The result of this comprehensive study showed that the instance-based learning algorithm performed better than many other algorithms such as multilayer perceptron, radial basis function network, support vector machine, reduced pruning tree. Similarly, it was observed that multi-scheme ensemble approach enhanced the performance of base predictors

Optical and conductometric gas sensing properties of sol-gel TiO2 films doped with Au nanoparticles

TiO2 sol-gel films have been doped with colloidal gold nanoparticles (NPs) and used as a platform for optical and conductometric gas sensors for CO and H2 detection. Optical gas sensors of this type require an operating temperature above 300 \ub0C. Measurements performed at 360 \ub0C showed a reversible gas-induced variation of absorption spectra for both CO and H2. The variation in absorbance depends on testing wavelength and film annealing temperature. Conductometric gas sensors showed excellent performances toward H2 detection with a dynamic response close to ideal